Que interacciones entre las proteínas humanas y las del SARS-CoV-2 indican potenciales objetivos farmacológicos. ¿Existen medicamentos aprobados que puedan ser reposicionados en base a esta información?

(Which sars-cov-2 proteins-human proteins interactions indicate potential for drug targets. are there approved drugs that can be repurposed based on this information?)

Primeras 5 respuestas:

Glu 166 , and one fluorine interactions with Thr 26 ( Figure 3B , upper panel).

Elbasvir, a drug approved for treating hepatitis C, is predicted to bind stably and preferentially to all three proteins.

These top-ranked drugs include ACE-inhibitors, monoclonal antibodies, and thrombin inhibitors.

Top-ranking drugs included Tofacitinib and Ruxolitinib,

One drug that may hold potential is Cefuroxime.

Glu 166 , and one fluorine interactions with Thr 26 ( Figure 3B , upper panel).

... Glu 166 , and one fluorine interactions with Thr 26 ( Figure 3B , upper panel). Besides, both drugs fit well into the deep cavity of the M pro binding pocket to hinder the substrate accessibility thus inhibition of enzyme activity. Both drugs share a similar ...

Ref: Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: possible implication in COVID-19 therapy [Biosci Rep, 2020-06-02]

Elbasvir, a drug approved for treating hepatitis C, is predicted to bind stably and preferentially to all three proteins.

... drugs for binding to these proteins using targeted and unbiased docking simulations and computational modeling. Elbasvir, a drug approved for treating hepatitis C, is predicted to bind stably and preferentially to all three proteins. At the therapeutic dosage, elbasvir has low toxicity (liver enzymes transiently elevated in 1% of ...

Ref: Computational target-based drug repurposing of elbasvir, an antiviral drug predicted to bind multiple SARS-CoV-2 proteins. [ChemRxiv : the preprint server for chemistry, 2020-04-08]

These top-ranked drugs include ACE-inhibitors, monoclonal antibodies, and thrombin inhibitors.

... validation experiments, we prioritized 24 potential anti-SARS-CoV repurposable drugs based on their network-based similarity values. These top-ranked drugs include ACE-inhibitors, monoclonal antibodies, and thrombin inhibitors. Finally, our findings were in-silico validated by performing a gene set enrichment analysis, which confirmed ...

Ref: SAveRUNNER: a network-based algorithm for drug repurposing and its application to COVID-19 [ChemRxiv : the preprint server for chemistry, 2020-06-04]

Top-ranking drugs included Tofacitinib and Ruxolitinib,

... run the multi-Steiner tree and closeness centrality algorithms can be found in Table S2 . Top-ranking drugs included Tofacitinib and Ruxolitinib, which are currently being assessed in clinical trials for the treatment of COVID-19 ( Figure ...

Ref: Exploring the SARS-CoV-2 virus-host-drug interactome for drug repurposing [ChemRxiv : the preprint server for chemistry, 2020-04-26]

One drug that may hold potential is Cefuroxime.

... and published in early February, 2020, there has been a surge of in silico studies seeking potential drugs that could be repurposed to treat COVID-19 (Mohamed et al., 2020) . One drug that may hold potential is Cefuroxime. ...

Ref: Repurposing cefuroxime for treatment of COVID-19: a scoping review of in silico studies [J Biomol Struct Dyn, 2020-06-13]

The SARS-CoV-2 3C-like proteinase was predicted to bind with atazanavir (Kd 94.94 nM),

... The SARS-CoV-2 3C-like proteinase was predicted to bind with atazanavir (Kd 94.94 nM), followed by remdesivir, efavirenz, ritonavir, and other antiviral drugs that have a predicted affinity of Kd > 100 nM potency (Table 1) . No other protease inhibitor antiviral drug was ...

Ref: Predicting commercially available antiviral drugs that may act on the novel coronavirus (SARS-CoV-2) through a drug-target interaction deep learning model [Comput Struct Biotechnol J, 2020-03-30]

GSK3B, DPP4, SMAD3, PARP1, and IKBKB are the most targetable proteins.

... targeted by at least one approved drug or experimental drug under clinical trial. For example, GSK3B, DPP4, SMAD3, PARP1, and IKBKB are the most targetable proteins. The high druggability of HCoV-host interactome motivates us to develop a therapeutic strategy by specifically ...

Ref: Network-based Drug Repurposing for Human Coronavirus [Comput Struct Biotechnol J, 2020-02-05]

Two drugs Glisoxepide and Idarubicin used for treatment for diabetes and leukemia, respectively, were selected as stronger binder of EndoU.

... FDA approved compounds targeting EndoU in search of COVID-19 drugs from commercially available approved molecules. Two drugs Glisoxepide and Idarubicin used for treatment for diabetes and leukemia, respectively, were selected as stronger binder of EndoU. Both the drugs bound to the active site of the viral endonuclease by forming attractive ...

Ref: Identification of potential inhibitors of SARS-COV-2 endoribonuclease (EndoU) from FDA approved drugs: a drug repurposing approach to find therapeutics for COVID-19 [J Biomol Struct Dyn, 2020]

The selected drug target proteins were screened against an in-house library of 123 antiviral drugs.

... first and second nucleotide of viral mRNA, which sequesters it from the host immune system. The selected drug target proteins were screened against an in-house library of 123 antiviral drugs. Two promising drug molecules were identified for each protein based on their estimated free energy ...

Ref: Targeting SARS-CoV-2: a systematic drug repurposing approach to identify promising inhibitors against 3C-like proteinase and 2'-O-ribose methyltransferase [J Biomol Struct Dyn, 2020]

The first target is attacking the virus with monoclonal antibodies or convalescent plasma (plasma obtained from recovered patients).

... several targets for drug development, as well as the repurposing of existing drugs [27] . The first target is attacking the virus with monoclonal antibodies or convalescent plasma (plasma obtained from recovered patients). The second target is inhibition of ACE2 by using novel or existing drugs, which may ...

Ref: Repurposing Antiviral Protease Inhibitors Using Extracellular Vesicles for Potential Therapy of COVID-19 [Viruses, 2020-04-26]

Viomycin formed higher number of H-bonds with SARS-CoV-2 Main Protease than its co-crystallised inhibitor compound N3.

... to the drugs currently under clinical trial for SARS-CoV-2 treatment viz. Ritonavir and Lopinavir. Additionally, Viomycin formed higher number of H-bonds with SARS-CoV-2 Main Protease than its co-crystallised inhibitor compound N3. Molecular dynamics simulation further showed that Viomycin embedded deeply inside the binding pocket and formed ...

Ref: Potential anti-viral activity of approved repurposed drug against main protease of SARS-CoV-2: an in silico based approach. [Journal of biomolecular structure & dynamics, 2020-05-14]

Gordon et al. [46] identified 332 high-confidence SARS-CoV-2human protein-protein interactions for drug repurposing.

... a potentially important strategy for the discovery of existing medicines to tackle COVID-19 [18] . Gordon et al. [46] identified 332 high-confidence SARS-CoV-2human protein-protein interactions for drug repurposing. An additional study [47] tested the antiviral activity of 20 FDA approved drugs against SARS-CoV-2 ...

Ref: Identification of Repurposal Drugs and Adverse Drug Reactions for Various Courses of Coronavirus Disease 2019 (COVID-19) Based on Single-cell RNA Sequencing Data [Journal of biomolecular structure & dynamics, 2020-05-16]

Drug repurposing that has emerged as an effective drug discovery approach from earlier approved drugs could reduce the time and cost compared to de novo drug discovery.

... coronaviruses, the treatment and management of this novel CoV disease (COVID-19) worldwide is a challenge. Drug repurposing that has emerged as an effective drug discovery approach from earlier approved drugs could reduce the time and cost compared to de novo drug discovery. Direct virus-targeted antiviral agents target specific nucleic acid or proteins of the virus while host-based ...

Ref: Perspectives for repurposing drugs for the coronavirus disease 2019 [Indian J Med Res, 2020]

Remdesivir is a drug that has recently been shown to possess activity against MERS-CoV [47] .

... Remdesivir is a drug that has recently been shown to possess activity against MERS-CoV [47] . An effective result was reported when remdesivir was used in the treatment of a patient with COVID-19 [33] . This would suggest that strategies similar to those used in the ...

Ref: Novel Coronavirus: Current Understanding of Clinical Features, Diagnosis, Pathogenesis, and Treatment Options [Pathogens, 2020-04-17]

remdesivir 1 , chloroquine and hydroxychloroquine.

... received Emergency Use Authorizations (EUAs) from the Federal Drug Agency (FDA) in the United States: remdesivir 1 , chloroquine and hydroxychloroquine. These drugs, and others that have entered clinical trials, were prioritized based on clinical observations ...

Ref: An OpenData portal to share COVID-19 drug repurposing data in real time [bioRxiv, 2020-06-05]

Irbesartan (Z = -5.98), a typical ARB, was approved by the FDA for treatment of hypertension and diabetic nephropathy.

... (ARBs) have been reported to associate with viral infection, including HCoVs [42] [43] [44] . Irbesartan (Z = -5.98), a typical ARB, was approved by the FDA for treatment of hypertension and diabetic nephropathy. Here, network proximity analysis shows a significant association between irbesartan"s targets and HCoV-associated host proteins ...

Ref: cord_uid 4yuw7jo3 Network-based drug repurposing for novel coron... 4yuw7jo3 Network-based drug repurposing for novel coron... Name: title, dtype: object [bioRxiv, cord_uid 4yuw7jo3 2020 4yuw7jo3 2020-03-16 Name: publish_time, dtype: object]

Gemcitabine, which was originally approved for treating certain types of cancers [9] ,

... vitro [8] , was also repurposed for targeting the same virus by our prediction framework. Gemcitabine, which was originally approved for treating certain types of cancers [9] , was also predicted for targeting SARS-CoV with validation by previous in vitro studies [10] . ...

Ref: A data-driven drug repositioning framework discovered a potential therapeutic agent targeting COVID-19 [bioRxiv, 2020-03-12]

The SARS-CoV-2 helicase protein docked with the 21 anti-HIV clinically approved drugs.

... prediction of active site and properties for the 21 clinically approved drugs using default parameters. The SARS-CoV-2 helicase protein docked with the 21 anti-HIV clinically approved drugs. Furthermore, the recently approved anti-influenza drug (favipiravir) and widely used hydroxychloroquine were docked separately in ...

Ref: State-of-the-art tools unveil potent drug targets amongst clinically approved drugs to inhibit helicase in SARS-CoV-2 [Arch Med Sci, 2020-04-17]

we have identified eleven approved or investigational drugs that might be repurposed to covalently inhibit the 3CLpro of SARS-CoV-2.

... In summary, we have identified eleven approved or investigational drugs that might be repurposed to covalently inhibit the 3CLpro of SARS-CoV-2. According to our previous studies, the hits from the SCAR protocol could have different reactive (bonding) activities. One reason is that the SCAR protocol does not consider the ...

Ref: Potential covalent drugs targeting the main protease of the SARS-CoV-2 coronavirus [Bioinformatics, 2020-04-01]

11 clinically approved generic drugs are identified as potential candidates for repurposing as blockers of several potential routes for SARS‐CoV‐2 endocytosis.

... for the rapid characterisation of the key cell biological mechanism(s) responsible for SARS‐CoV‐2 infection. Furthermore, 11 clinically approved generic drugs are identified as potential candidates for repurposing as blockers of several potential routes for SARS‐CoV‐2 endocytosis. More broadly, the paradigm of targeting a fundamental aspect of human cell biology to protect ...

Ref: Understanding SARS‐CoV‐2 endocytosis for COVID‐19 drug repurposing [FEBS J, 2020-06-02]

Possible targets of these compounds and potential drugs acting on a certain target were predicted.

... drugs including those currently on the market and undergoing clinical trials for SARS-CoV-2 was constructed. Possible targets of these compounds and potential drugs acting on a certain target were predicted. This study will provide new lead compounds and targets for further in vitro and in ...

Ref: Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods [FEBS J, 2020]

There are no approved drugs or vaccines yet available against SARS-CoV-2.

... spreads coronavirus disease 2019 (COVID-19) through human-to-human contact, with a mortality rate of > 2%. There are no approved drugs or vaccines yet available against SARS-CoV-2. MATERIAL AND METHODS: State-of-the-art tools based on in-silico methods are a cost-effective initial approach for ...

Ref: State-of-the-art tools to identify druggable protein ligand of SARS-CoV-2 [Arch Med Sci, 2020-03-27]

Ribavirin, telbivudine, vitamin B12 and nicotinamide can be combined and used for COVID treatment.

... COVID+19 structure of Mpro and found a suitable save drugs for repurposing against the viral Mpro. Ribavirin, telbivudine, vitamin B12 and nicotinamide can be combined and used for COVID treatment. This initiative relocates already marketed and approved safe drugs for potential use in COVID-treatment. ...

Ref: Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease [Life Sci, 2020]

Rimantadine is an anti-flu FDA-approved drug with generic name as Flumadine.

... subsequent analysis resulted in the identification of three SARS-CoV-2 3CL-protease binding compounds as potential inhibitors. Rimantadine is an anti-flu FDA-approved drug with generic name as Flumadine. The known target of Rimantadine is the M-protein of influenza-A virus [31] . We observed ...

Ref: Identification of potential inhibitors of three key enzymes of SARS-CoV2 using computational approach [Comput Biol Med, 2020-06-09]

Repurposed drugs such as lopinavir/ ritonavir and interferon-1β possess in vitro anti-MERS-CoV activity.

... and also well-established dosing regimens. 4 Repurposed drugs are potential therapeutic options managing CoV infections. Repurposed drugs such as lopinavir/ ritonavir and interferon-1β possess in vitro anti-MERS-CoV activity. The in vivo study conducted in common marmosets (non-human primate model) showed that animals treated ...

Ref: COVID-19, an emerging coronavirus infection: advances and prospects in designing and developing vaccines, immunotherapeutics, and therapeutics [Hum Vaccin Immunother, 2020-03-18]

Atazanavir, Darunavir, and Lopinavir) against SARS-CoV-2.

... (Oolonghomobisflavan-A, Theasinensin-D, and Theaflavin-3-O-gallate) were selected by comparing their docking scores with repurposed drugs ( Atazanavir, Darunavir, and Lopinavir) against SARS-CoV-2. Oolonghomobisflavan-A molecule showed a good number of hydrogen bonds with Mpro and higher MM-PBSA binding ...

Ref: Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors [J Biomol Struct Dyn, 2020]

Specific agents targeting IL-8/IL-6 or the downstream JAK kinases could be repurposed as suitable drug candidates for clinical evaluation.

... to facilitate IL-8/IL-6 induction, ultimately leading to uncontrolled infiltration and activation of neutrophils (Fig.4) . Specific agents targeting IL-8/IL-6 or the downstream JAK kinases could be repurposed as suitable drug candidates for clinical evaluation. These small molecule inhibitors (i.e. IL-6 or IL-8 receptor antagonists) or agents blocking virulence factor ...

Ref: Virus-host interactome and proteomic survey of PMBCs from COVID-19 patients reveal potential virulence factors influencing SARS-CoV-2 pathogenesis [bioRxiv, 2020-04-02]

There are various drugs currently approved that non-specifically target RIPK1 (such as pazopanib and sunitinib)

... the interplay between SARS-CoV-2 infection and aging as a potential target for drug repurposing programs. There are various drugs currently approved that non-specifically target RIPK1 (such as pazopanib and sunitinib) as well as under investigation that are highly specific to RIPK1 [55, 56] . Given ...

Ref: Causal Network Models of SARS-CoV-2 Expression and Aging to Identify Candidates for Drug Repurposing [bioRxiv, 2020-06-05]

Glecaprevir and MVC bind to the conserved residues of substrate-binding pocket of SARS-CoV-2 Mpro.

... to the substrate-binding pocket of SARS-CoV-2 Mpro and form a significant number of non-covalent interactions. Glecaprevir and MVC bind to the conserved residues of substrate-binding pocket of SARS-CoV-2 Mpro. This work provides sufficient evidence for the use of Glecaprevir and MVC for the therapeutic ...

Ref: Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: possible implication in COVID-19 therapy [Biosci. rep, 2020]

we choose six approved anti-HIV-1 drugs to investigate their binding interactions between 3CLpro,

... that the HIV-1 protease inhibitors can be used as anti-SARS drugs by tegarting SARS-CoV 3CLpro, we choose six approved anti-HIV-1 drugs to investigate their binding interactions between 3CLpro, and to evaluate their potential to become clinical drugs for the new coronavirus pneumonia (COVID19) ...

Ref: Insight Derived from Molecular Docking and Molecular Dynamics Simulations into the Binding Interactions Between HIV-1 Protease Inhibitors and SARS-CoV-2 3CLpro [Biosci. rep, 2020]

An integrative virtual screening and molecular dynamics simulations approach led to the identification of potential binding modes and favourable molecular interaction profile of corresponding compounds.

... specifically target SARS-CoV-2 vital proteins, including the main protease, Nsp12 RNA polymerase and Nsp13 helicase. An integrative virtual screening and molecular dynamics simulations approach led to the identification of potential binding modes and favourable molecular interaction profile of corresponding compounds. Moreover, the identification of structurally important binding site residues in conserved motifs located inside the ...

Ref: Structural elucidation of SARS-CoV-2 vital proteins: Computational methods reveal potential drug candidates against main protease, Nsp12 polymerase and Nsp13 helicase [Biosci. rep, 2020]

sixteen FDA approved drugs, including chloroquine and formoterol, was found to bind the target enzyme with significant affinity and good geometry,

... docked in S3/S4 pockets of the active site of the enzyme In our docking studies, sixteen FDA approved drugs, including chloroquine and formoterol, was found to bind the target enzyme with significant affinity and good geometry, suggesting their potential to be utilized against the virus File list (1) download file view ...

Ref: Potential inhibitors against papain-like protease of novel coronavirus (SARS-CoV-2) from FDA approved drugs [chemrxiv.org, 2020]

Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity:

... by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies ...

Ref: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing. [Nature, 2020-04-30]

TMC-310911 is another FDA-approved drug that has good binding with target proteins.

... hesperidin and glycyrrhizin are favorable in terms of binding to ACE2 and 3CLpro [28] . TMC-310911 is another FDA-approved drug that has good binding with target proteins. TMC-310911 is a new investigational protease inhibitor that is being investigated for use in HIV-1 ...

Ref: Drug repurposing using computational methods to identify therapeutic options for COVID-19 [J Diabetes Metab Disord, 2020-05-30]

The 2019-nCoV 3C-like proteinase was predicted to bind with atazanavir (Kd 94.94 nM),

... The 2019-nCoV 3C-like proteinase was predicted to bind with atazanavir (Kd 94.94 nM), followed by efavirenz, ritonavir, and other antiviral drugs that have a predicted affinity of Kd > 100 nM potency (Table 1 ). No other protease inhibitor antiviral drug was found ...

Ref: Predicting commercially available antiviral drugs that may act on the novel coronavirus (2019-nCoV), Wuhan, China through a drug-target interaction deep learning model [bioRxiv, 2020-02-02]

There have been few key proteins of SARS-CoV-2 that could be targeted as the vaccine or drug surface [9] .

... There have been few key proteins of SARS-CoV-2 that could be targeted as the vaccine or drug surface [9] . Similar to SARS and MERS, non-structural proteins (e.g. 3-chymotrypsin-like protease coronavirus main protease, papain-like protease, helicase, and RNA-dependent RNA polymerase), structural proteins (e.g. spike glycoprotein) and accessory proteins were investigated ...

Ref: Virtual Screening of Plant Metabolites against Main protease, RNA-dependent RNA polymerase and Spike protein of SARS-CoV-2: Therapeutics option of COVID-19 [bioRxiv, 2020-05-22]

compared the ligand molecules in the template structures with approved/experimental drugs and components of natural medicines.

... efforts for repurposing drugs against this disease, we constructed knowledge-based models of SARS-CoV-2 proteins and compared the ligand molecules in the template structures with approved/experimental drugs and components of natural medicines. Our theoretical models suggest several drugs, such as carfilzomib, sinefungin, tecadenoson, and trabodenoson, that could ...

Ref: Knowledge-based structural models of SARS-CoV-2 proteins and their complexes with potential drugs [FEBS lett, 2020]

ritonavir/lopinavir, remdesivir, hydroxychloroquine, ribavirin, and so on.

... repurposing against SARS-CoV-2 using molecular docking studies. 7 Some of the commonly repurposed drugs include ritonavir/lopinavir, remdesivir, hydroxychloroquine, ribavirin, and so on. In view of the previously mentioned fact, the present study investigates the relative efficacy of ...

Ref: Evaluating the potential of different inhibitors on RNA-dependent RNA polymerase of severe acute respiratory syndrome coronavirus 2: A molecular modeling approach [Med J Armed Forces India, 2020-05-30]

We identified 11 potential hits, among which at least six hits were exclusively enriched by the SCAR protocol.

... identify possible covalent drugs (approved or clinically tested) targeting the main protease (3CLpro) of SARS-CoV-2. We identified 11 potential hits, among which at least six hits were exclusively enriched by the SCAR protocol. Since the preclinical or clinical information of these identified drugs is already available, they might ...

Ref: Potential covalent drugs targeting the main protease of the SARS-CoV-2 coronavirus [Bioinformatics, 2020]

Many of the approved drugs, such as morphine, aspirin, or penicillin, have been adapted from natural medicines [42, 43] .

... the approved/experimental drugs retrieved from the KEGG database [33] and the DrugBank database [34] . Many of the approved drugs, such as morphine, aspirin, or penicillin, have been adapted from natural medicines [42, 43] . The molecules in the natural medicines are expected to serve as argent therapeutics. Therefore, the ...

Ref: Knowledge‐based structural models of SARS‐CoV‐2 proteins and their complexes with potential drugs [FEBS Lett, 2020-05-25]

Remdesivir,

... to treat SARS-CoV-2 infections by targeting RdRp using an antiviral drug currently under clinical assay, Remdesivir, support the necessity for our structural study on the virus RdRp. 9 The sequences of ...

Ref: Novel Coronavirus Polymerase and Nucleotidyl-Transferase Structures: Potential to Target New Outbreaks [J Phys Chem Lett, 2020-05-11]

Niclosamide (NIC) is an approved anti-helminthic drug with diverse antiviral mechanisms.

... Drug repurposing, by employing ‘old’ drugs to treat ‘new’ diseases is an attractive approach in drug discovery. Niclosamide (NIC) is an approved anti-helminthic drug with diverse antiviral mechanisms. In this work we hypothesize, the potential antiviral mechanisms of NIC against COVID-19. ...

Ref: Plausible mechanisms of Niclosamide as an antiviral agent against COVID-19 [Med Hypotheses, 2020-04-22]

For example, GSK3B, DPP4, SMAD3, PARP1, and IKBKB are the most targetable proteins.

... can be targeted by at least one approved drug or experimental drug under clinical trials. For example, GSK3B, DPP4, SMAD3, PARP1, and IKBKB are the most targetable proteins. The high druggability of HCoV-host interactome motivates us to develop a drug repurposing strategy by ...

Ref: cord_uid 4yuw7jo3 Network-based drug repurposing for novel coron... 4yuw7jo3 Network-based drug repurposing for novel coron... Name: title, dtype: object [Med Hypotheses, cord_uid 4yuw7jo3 2020 4yuw7jo3 2020-03-16 Name: publish_time, dtype: object]

low doses of APN inhibitors, including Ubenimex or its derivatives, may be beneficial for inhibiting the spread of the virus.

... liver [37] . Repurposing previous studies also allowed for the development of a poly(ethylene glycol)-poly(lysine) block copolymer-conjugate (Ubenimex) that targets APN specifically [38] . As drugs that can be repurposed, low doses of APN inhibitors, including Ubenimex or its derivatives, may be beneficial for inhibiting the spread of the virus. ...

Ref: COVID-19 Drug Discovery Using Intensive Approaches [Int J Mol Sci, 2020-04-18]

drugs modulating biological activity of this protein (e.g. ibuprofen) were suggested as potential candidates for treatment of this viral infection.

... suggested as a host factor that participates in cell entry and pathogenesis of SARS-CoV-2; therefore, drugs modulating biological activity of this protein (e.g. ibuprofen) were suggested as potential candidates for treatment of this viral infection. Additional results indicated that civets and poultry are potential candidates for the natural reservoir of ...

Ref: Use of the informational spectrum methodology for rapid biological analysis of the novel coronavirus 2019-nCoV: prediction of potential receptor, natural reservoir, tropism and therapeutic/vaccine target [F1000Res, 2020-04-27]

The viral polymerases and proteases are known to be the most suitable targets for the treatment of viral born disease.

... are indicating a single drug is probably not effective for the treatment of this disease. The viral polymerases and proteases are known to be the most suitable targets for the treatment of viral born disease. Therefore, we selected the targets to cover a range of targets starting from the entry ...

Ref: Molecular docking and binding mode analysis of selected FDA approved drugs against COVID-19 selected key protein targets: An effort towards drug repurposing to identify the combination therapy to combat COVID-19 [F1000Res, 2020-04-14]

64 potential drugs (11 approved, 14 clinical, and 39 preclinical drugs) were predicted to show high binding affinity with Mpro .

... screenings were performed using the ChEMBL database. Through a total of 1 485 144 screenings, 64 potential drugs (11 approved, 14 clinical, and 39 preclinical drugs) were predicted to show high binding affinity with Mpro . Additional docking simulations for predicted compounds with high binding affinity with Mpro suggested that 28 ...

Ref: Potential anti-SARS-CoV-2 drug candidates identified through virtual screening of the ChEMBL database for compounds that target the main coronavirus protease [FEBS Open Bio, 2020]

DEBIO-1347 has a binding affinity of -9.02 kcal/mol (IC 50 : 0.24 µM).

... Compared FDA-approved drugs, investigational or off-market drugs are more promising SARS-CoV-2 inhibitors. Among them, DEBIO-1347 has a binding affinity of -9.02 kcal/mol (IC 50 : 0.24 µM). Another top-ranking drug is 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE, which has a binding affinity of -9.01 kcal/mol (IC 50 : ...

Ref: Repositioning of 8565 existing drugs for COVID-19 [FEBS Open Bio, 2020-05-20]

This study involves the In silico interactions of Chloroquine and Hydroxychloroquine with the S-protein of SARS-CoV-2.

... for Covid-19 is still under debate globally because of some side effects associated with it. This study involves the In silico interactions of Chloroquine and Hydroxychloroquine with the S-protein of SARS-CoV-2. With the help of various computational methods, we have re-explored the potential role of both ...

Ref: Docking study of Chloroquine and Hydroxychloroquine interaction with SARS-CoV-2 spike glycoprotein-An in silico insight into the comparative efficacy of repurposing antiviral drugs [J Biomol Struct Dyn, 2020]

Several anti-viral drugs have been developed targeting this enzyme for treating infections like Hepatitis C, Zika and other coronaviruses [10] .

... encodes non-structural proteins, including 3-chymotrypsin-like protease, papain-like protease, helicase and RNAdependent RNA polymerase (RdRp) [9] . RdRp is an essential enzyme involved in the replication of RNA viruses including SARS-CoV-2. Several anti-viral drugs have been developed targeting this enzyme for treating infections like Hepatitis C, Zika and other coronaviruses [10] . ...

Ref: Prediction of potential inhibitors for RNA-dependent RNA polymerase of SARS-CoV-2 using comprehensive drug repurposing and molecular docking approach [J Biomol Struct Dyn, 2020-04-15]

A group of approved drugs targeting AAK1 were searched out based on artificial intelligence (AI) technology (19) .

... AP-2-associated protein kinase 1 (AAK1) is a host kinase that regulates clathrin-mediated endocytosis (18) . A group of approved drugs targeting AAK1 were searched out based on artificial intelligence (AI) technology (19) . Among them, the Janus kinase inhibitor baricitinib, an AAK1-binding drug, was expected to be a ...

Ref: Updated Approaches against SARS-CoV-2 [Antimicrob Agents Chemother, 2020-05-21]

toremifene citrate and tamoxifen citrate with activity against SARS-CoV and MERS-CoV were developed and approved as anticancer therapeutics.

... potential of estrogen receptor (ER) antagonists for repurposing as anticoronavirus compounds [38] . For example, toremifene citrate and tamoxifen citrate with activity against SARS-CoV and MERS-CoV were developed and approved as anticancer therapeutics. Both drugs have shown activity against HCV replication in vitro [149, 150] . Mechanistic studies ...

Ref: Middle East Respiratory Syndrome and Severe Acute Respiratory Syndrome: Current Therapeutic Options and Potential Targets for Novel Therapies [Drugs, 2017-12-19]

Lopinavir and Ritonavir were used in preliminary clinical studies [3] .

Ref: Study of combining virtual screening and antiviral treatments of the Sars-CoV-2 (Covid-19) [Microb Pathog, 2020-05-05]

The SARS-CoV-2 3C-like proteinase was predicted to bind with atazanavir

The association of the protease inhibitors lopinavir and ritonavir is an approved treatment for HIV treatment.

... The association of the protease inhibitors lopinavir and ritonavir is an approved treatment for HIV treatment. It is effective in restraining the growth of urological malignancies in vitro, where induces endoplasmic reticulum stress, mTOR inactivation and AMPK boosting [83] . The same drug combination has been ...

Ref: Drug repurposing against COVID-19: focus on anticancer agents [J Exp Clin Cancer Res, 2020-05-12]

ritonavir + lopinavir, previously approved to treat the HIV infection.

... used to treat the Ebola virus known as remdesivir or the combination of two antivirals: ritonavir + lopinavir, previously approved to treat the HIV infection. Additional active clinical trials involve the use of drugs approved for different therapeutic indications. This ...

Ref: Boosting the arsenal against COVID-19 through computational drug repurposing [Drug Discov Today, 2020-04-15]

remdesivir and chloroquine showed inhibitory effects against SARS-CoV-2 in vitro (31) .

... that may help reduce symptoms of COVID-19 by inhibiting some aspects of SARS-CoV-2. For example, remdesivir and chloroquine showed inhibitory effects against SARS-CoV-2 in vitro (31) . Another in-vitro study showed that hydroxychloroquine was found to be more potent than chloroquine for ...

The binding sites for each ligand occupied the catalytic domain of SARS-CoV-2 main protease protein [103] .

... top drug candidates with SARS-CoV-2 key proteins (Fig. 2, Fig. 3 and Table 2 ). The binding sites for each ligand occupied the catalytic domain of SARS-CoV-2 main protease protein [103] . Among the common binding residues, His41 and Cys145 form the catalytic dyad and act as ...

Ref: Screening and druggability analysis of some plant metabolites against SARS-CoV-2: An integrative computational approach [Inform Med Unlocked, 2020-06-09]

BRD4, HIV-1 protease, and human factor Xa) and 28 ligands with diverse chemical scaffolds.

... of the accelerated FEP-ABFE prediction protocol was validated by using three different protein targets ( BRD4, HIV-1 protease, and human factor Xa) and 28 ligands with diverse chemical scaffolds. According to the validation data, given in Supporting Information (SI) section S7, the accelerated FEP-ABFE ...

Ref: Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs [bioRxiv, 2020-05-28]

We found antitumor drugs, doxorubicin and paclitaxel, increase cellular methylglyoxal to virucidal levels.

... proteome, compared to the human host - indicating selective toxicity of methylglyoxal to the virus. We found antitumor drugs, doxorubicin and paclitaxel, increase cellular methylglyoxal to virucidal levels. Taken together, these findings reveal a proteomic vulnerability of SARS-CoV-2 to methylglyoxal modification and provide ...

Ref: Vulnerabilities of the SARS-CoV-2 virus to proteotoxicity – opportunity for repurposed chemotherapy of COVID-19 infection [bioRxiv, 2020-04-09]

Wu et al [70] predicted some potential drugs acting on a certain target or multiple targets of SARS-CoV-2.

In a study to repurposing existing drugs against current pandemic COVID-19, Wu et al [70] predicted some potential drugs acting on a certain target or multiple targets of SARS-CoV-2.

Ref: Fight against novel coronavirus: A perspective of medicinal chemists [Eur J Med Chem, 2020-06-12]

The value of drug repurposing to fight SARS-CoV-2 is well illustrated with chloroquine/hydroxychloroquine,

... repurposing offers a fast track for the introduction of therapies using known clinically approved molecules. The value of drug repurposing to fight SARS-CoV-2 is well illustrated with chloroquine/hydroxychloroquine, an inexpensive drug with low toxicity that has been used for more than 60 years ...

Ref: The role of growth factor receptors in viral infections: An opportunity for drug repurposing against emerging viral diseases such as COVID‐19? [FASEB Bioadv, 2020-04-11]

The drugs studied include Chloroquine, Ivermectin, Remdesivir and alpha-difluoromethylornithine (DMFO).

... as potential treatments for COVID 19, based on the application of various bioinformatics predictive methods. The drugs studied include Chloroquine, Ivermectin, Remdesivir and alpha-difluoromethylornithine (DMFO). Our results indicate that these small drug molecules selectively bind to stable, kinetically active residues ...

Ref: Recognition of potential Covid-19 drug treatments through the study of existing protein-drug and protein-protein structures: an analysis of kinetically active residues [FASEB Bioadv, 2020-04-21]

Almitrine mesylate and roflumilast which are used for respiratory diseases such as chronic obstructive pulmonary disease are also predicted to have inhibitory effect.

... to treat HIV, is predicted to have high binding affinity with several proteins of SARS-CoV-2. Almitrine mesylate and roflumilast which are used for respiratory diseases such as chronic obstructive pulmonary disease are also predicted to have inhibitory effect. Overall, ten drugs are listed as potential inhibitors and the important sites for these binding ...

Ref: Prediction of potential commercially inhibitors against SARS-CoV-2 by multi-task deep model [FASEB Bioadv, 2020-03-02]

Several promising known drugs stand out as potential inhibitors of SARS-CoV-2 main protease,

... Drug Des. 2006, 2, 287; Wang; ; Hou J. Chem. Inf. Model., 2012, 52, 1199). Several promising known drugs stand out as potential inhibitors of SARS-CoV-2 main protease, including carfilzomib, eravacycline, valrubicin, lopinavir, and elbasvir. Carfilzomib, an approved anticancer drug acting as a ...

Ref: Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study [FASEB Bioadv, 2020]

Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds

... associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset ...

Ref: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing. [Nature, 2020-04-30]

carbenoxolone has shown antiviral activity against the Dengue virus 16 ;

... drugs shown in Table 1 (p < 0.05). Most of these drugs are potentially relevant: carbenoxolone has shown antiviral activity against the Dengue virus 16 ; indomethacin is a non-steroidal anti-inflammatory drug (NSAID) inhibiting Prostaglandin E2 synthase (PTGES2) with a demonstrated ...

Ref: Computational Drug Repositioning and Elucidation of Mechanism of Action of Compounds against SARS-CoV-2 [Nature, 2020-04-16]

Other drugs have been repurposed and tested against COVID-19 [79, 80] .

... nuclear transport, and has been shown to inhibit the replication of SARS CoV-2 [78] . Other drugs have been repurposed and tested against COVID-19 [79, 80] . Remdesivir is a potential antiviral drug originally developed to treat ebola [81] and has been ...

Ref: The Proteins of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS CoV-2 or n-COV19), the Cause of COVID-19 [Protein J, 2020-05-23]

Ritonavir and Lopinavir.

... -CDocker energy as compared to the drugs currently under clinical trial for SARS-CoV-2 treatment viz. Ritonavir and Lopinavir. Additionally, Viomycin formed higher number of H-bonds with SARS-CoV-2 Main Protease than its co-crystallised inhibitor ...

Ref: Potential anti-viral activity of approved repurposed drug against main protease of SARS-CoV-2: an in silico based approach [J Biomol Struct Dyn, 2020]

Three of the screened drugs Lopinavir-Ritonavir, Raltegravir, and Tipranavir

... a highly specific binding pattern similar to that of the crystal bound ␣-ketoamide Mpro structure. Three of the screened drugs Lopinavir-Ritonavir, Raltegravir, and Tipranavir have shown the strongest binding and that MD simulation study confirmed the sta-bility and conformational ...

Ref: In silico prediction of potential inhibitors for the Main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing [J Infect Public Health, 2020-06-16]

Azobechalcone, Rifampin, Isolophirachalcone, Tetrandrine and Fangchinoline

... and S (-14.4 kcal/mol) protein of SARS-CoV-2. After the comparative analysis of all docking results, Azobechalcone, Rifampin, Isolophirachalcone, Tetrandrine and Fangchinoline were exhibited as the most potential inhibitory plant compounds for targeting the key proteins of ...

Ref: Virtual Screening of Plant Metabolites against Main protease, RNA-dependent RNA polymerase and Spike protein of SARS-CoV-2: Therapeutics option of COVID-19 [J Infect Public Health, 2020-05-22]

Out of the 81 antiviral drugs in the library, DeepPurpose recommend 13 potentially active drugs that have Kd values within 500 7 units.

... models and outputs top-ranked antiviral drug candidates. We present the results in Figure 2 . Out of the 81 antiviral drugs in the library, DeepPurpose recommend 13 potentially active drugs that have Kd values within 500 7 units. We conduct literature search for the 13 drugs and find that Ritonavir, Darunavir, Lopinavir are ...

Ref: DeepPurpose: a Deep Learning Based Drug Repurposing Toolkit [J Infect Public Health, 2020-04-19]

Silvestrol, a natural product from the flavagline, was found to have antiviral activity against Ebola 75 and Coronaviruses 76 .

... incomplete and some drug-target interactions may be functional associations, instead of physical bindings. For example, Silvestrol, a natural product from the flavagline, was found to have antiviral activity against Ebola 75 and Coronaviruses 76 . After adding its target, an RNA helicase enzyme EIF4A 76 , silvestrol was predicted to ...

Ref: cord_uid 4yuw7jo3 Network-based drug repurposing for novel coron... 4yuw7jo3 Network-based drug repurposing for novel coron... Name: title, dtype: object [J Infect Public Health, cord_uid 4yuw7jo3 2020 4yuw7jo3 2020-03-16 Name: publish_time, dtype: object]

Tofacitinib and Ruxolitinib exert immunomodulatory effects as Janus kinase (Jak) inhibitors 37, 38 .

... a high rank to Tofacitinib and Ruxolitinib, which are currently being assessed in clinical trials. Tofacitinib and Ruxolitinib exert immunomodulatory effects as Janus kinase (Jak) inhibitors 37, 38 . Thus, administration with these drugs may mitigate immune-mediated lung injury and reduce functional deterioration caused ...

Ref: Exploring the SARS-CoV-2 virus-host-drug interactome for drug repurposing [J Infect Public Health, 2020-04-26]

Herein, we applied computational drug design methods to identify Chymotrypsin-like protease inhibitors from FDA approved antiviral drugs

... databases is considered a near term strategic and economic way to contain the SARS-CoV-2 pandemic. Herein, we applied computational drug design methods to identify Chymotrypsin-like protease inhibitors from FDA approved antiviral drugs and our in-house database of natural and drug-like compounds of synthetic origin. As a result ...

Ref: Identification of Chymotrypsin-like Protease Inhibitors of SARS-CoV-2 Via Integrated Computational Approach. [Journal of biomolecular structure & dynamics, 2020-04-02]

There has been no vaccines or drugs available for the treatment of human coronavirus infections to date.

... syndrome (SARS), the Middle East respiratory syndrome (MERS) and recently the coronavirus disease 2019 (COVID-19). There has been no vaccines or drugs available for the treatment of human coronavirus infections to date. In the present study, we have explored the possibilities of FDA approved drugs as potential ...

Ref: In silico screening of FDA approved drugs reveals ergotamine and dihydroergotamine as potential coronavirus main protease enzyme inhibitors [Saudi J Biol Sci, 2020-06-10]

Hydroxychloroquine are also being evaluated for repurpose as possible treatments for SARS-CoV-2 [3] .

... is involved in host cell adhesion [2] , several antiviral drugs and drugs such as Hydroxychloroquine are also being evaluated for repurpose as possible treatments for SARS-CoV-2 [3] . The different classes of antivirals under evaluation include 3CL protein inhibitors (Ribavirin, Lopinavir/Ritonavir), RNA synthesis ...

Ref: Arbidol: A potential antiviral drug for the treatment of SARS-CoV-2 by blocking the trimerization of viral spike glycoprotein ? [Int J Antimicrob Agents, 2020-04-28]

Lopinavir-Ritonavir, Tipranavir, and Raltegravir

... 77 drugs, screened top ten drugs shows good binding affinities, whereas the top three drugs: Lopinavir-Ritonavir, Tipranavir, and Raltegravir were undergone for molecular dynamics simulation studies for their conformational stability in the active site ...

Ref: In silico prediction of potential inhibitors for the Main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing [J Infect Public Health, 2020-06-16]

Several drugs were suggested to bind to the SARS-CoV-2 targets ( Table 2 ).

... on highly similar (85% sequence identity and 89% coverage on average) templates (Table 1) . Several drugs were suggested to bind to the SARS-CoV-2 targets ( Table 2 ). The procedure employed in the presented study should largely limit the extent of search (because ...

Ref: Knowledge‐based structural models of SARS‐CoV‐2 proteins and their complexes with potential drugs [FEBS Lett, 2020-05-25]

Both drugs bind to the substrate-binding pocket of SARS-CoV-2 Mpro and form a significant number of non-covalent interactions.

... computational methods, we identified Glecaprevir and Maraviroc (MVC) as the best inhibitors of SARS-CoV-2 Mpro. Both drugs bind to the substrate-binding pocket of SARS-CoV-2 Mpro and form a significant number of non-covalent interactions. Glecaprevir and MVC bind to the conserved residues of substrate-binding pocket of SARS-CoV-2 Mpro. This ...

Ref: Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: possible implication in COVID-19 therapy [Biosci. rep, 2020]

camostat mesylate has already been approved for safety for the treatment of pancreatic inflammation disease in Japan,

... should be considered a potential therapeutic target for the treatment of SARS-CoV-2-infected patients. More remarkably, camostat mesylate has already been approved for safety for the treatment of pancreatic inflammation disease in Japan, which reminds us that camostat mesylate should be given sufficient consideration as a promising therapeutic ...

Ref: Potential Therapeutic Targets and Promising Drugs for Combating SARS‐CoV‐2 [Br J Pharmacol, 2020-05-05]

Our results indicate that the identified compounds can inhibit the function of Chymotrypsin-like protease (3CLpro) of Coronavirus.

... evaluate the dynamic behavior, stability of protein-ligand contact, and binding affinity of the hit compounds. Our results indicate that the identified compounds can inhibit the function of Chymotrypsin-like protease (3CLpro) of Coronavirus. Considering the severity of the spread of coronavirus, the current study is in-line with the ...

Ref: Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach [J Biomol Struct Dyn, 2020]

A recent study suggested that two known anti-viral drugs Remdesivir and Favipiravir

... also target the SARS-CoV-2 RdRp or its catalyzed polymerization process [11] [12] [13] [14] . A recent study suggested that two known anti-viral drugs Remdesivir and Favipiravir which are used for the treatment of variety of RNA virus diseases, by targeting RNA ...

Ref: Prediction of potential inhibitors for RNA-dependent RNA polymerase of SARS-CoV-2 using comprehensive drug repurposing and molecular docking approach [J Biomol Struct Dyn, 2020-04-15]

Therapeutic concentrations of the approved protease inhibitor aprotinin displayed anti-SARS-CoV-2 activity.

... in their drug sensitivity profiles. Thus, only drug testing using SARS-CoV-2 reliably identifies therapy candidates. Therapeutic concentrations of the approved protease inhibitor aprotinin displayed anti-SARS-CoV-2 activity. The efficacy of aprotinin and of remdesivir (currently under clinical investigation against SARS-CoV-2) were further ...

Ref: SARS-CoV-2 and SARS-CoV differ in their cell tropism and drug sensitivity profiles [bioRxiv, 2020-04-05]

Previous studies have suggested that an already approved drug, camostat mesylate, could be used as a TMPRSS2 inhibitor [74] .

... subsequent replication, but also reduce overall viral load by enabling the body to destroy SARS-CoV-2. Previous studies have suggested that an already approved drug, camostat mesylate, could be used as a TMPRSS2 inhibitor [74] . In this study, through rational querying of the knowledge graph, drug candidates for putative cathepsin ...

Ref: Drug repurposing prediction for COVID-19 using probabilistic networks and crowdsourced curation [bioRxiv, 2020-05-22]

We will focus on the main virus-based and host-based targets that can guide medicinal chemistry efforts to discover new drugs for this devastating disease.

... or vaccine has been approved to treat the severe disease caused by this coronavirus, COVID-19. We will focus on the main virus-based and host-based targets that can guide medicinal chemistry efforts to discover new drugs for this devastating disease. In principle, all CoVs enzymes and proteins involved in viral replication and the control of ...

Ref: COVID-19: Drug targets and potential treatments. [Journal of medicinal chemistry, 2020-06-08]

Currently, the most promising repurposing drug is the nucleoside-analog remdesivir,

... pathologies, and their potential interactions with essential SARS-CoV-2 enzymes, such as the main viral protease. Currently, the most promising repurposing drug is the nucleoside-analog remdesivir, originally designed for the treatment of Ebola virus infections, which is now being tested in ...

Ref: FDA-approved thiol-reacting drugs that potentially bind into the SARS-CoV-2 main protease, essential for viral replication [J Biomol Struct Dyn, 2020-05-14]

From the equilibrated MD structure, virtual screening by docking calculations were performed using a library contained 9091 FDA approved drugs.

... exposed to the solvent and to the possible drugs due to its enhanced surface area. From the equilibrated MD structure, virtual screening by docking calculations were performed using a library contained 9091 FDA approved drugs. Among them, 24 best-scored ligands (14 traditional herbal isolate and 10 approved drugs) with the ...

Ref: Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening [J Biomol Struct Dyn, 2020]

3CLpro and PLpro are two viral proteases responsible for the cleavage of viral peptides into functional units for virus replication and packaging within the host cells.

... in similar viruses and thus are to be assessed for their effects on SARS-CoV-2 infection. 3CLpro and PLpro are two viral proteases responsible for the cleavage of viral peptides into functional units for virus replication and packaging within the host cells. Thus, drugs that target these proteases in other viruses such as HIV drugs, lopinavir and ...

Ref: Research and Development on Therapeutic Agents and Vaccines for COVID-19 and Related Human Coronavirus Diseases [ACS Cent Sci, 2020-03-12]

GSEA and EPEs identify multiple drugs, smoking, and many disease conditions that appear to act as putative coronavirus infection-promoting agents.

... functions of 25 of 27 (93%) of SARS-CoV-2 proteins in human cells may be altered. GSEA and EPEs identify multiple drugs, smoking, and many disease conditions that appear to act as putative coronavirus infection-promoting agents. Discordant patterns of testosterone versus estradiol impacts on SARS-CoV-2 targets suggest a plausible molecular explanation ...

Ref: Tripartite Combination of Candidate Pandemic Mitigation Agents: Vitamin D, Quercetin, and Estradiol Manifest Properties of Medicinal Agents for Targeted Mitigation of the COVID-19 Pandemic Defined by Genomics-Guided Tracing of SARS-CoV-2 Targets in Human Cells [Biomedicines, 2020-05-21]

duloxetine

... than use the available resources (Elmezayen, 2020; Muralidharan, 2020) One successful repurposing drug story includes duloxetine which originally developed for depression and FDA approved as the first-inclass choice for stress urinary ...

Ref: Using integrated computational approaches to identify safe and rapid treatment for SARS-CoV-2 [J Biomol Struct Dyn, 2020-05-15]

Several drug candidates including ribavirin, lopinavir-ritonavir, and favipiravir,

... new insights into the mechanisms of RNA replication as shown in Figure 2 [23] . Several drug candidates including ribavirin, lopinavir-ritonavir, and favipiravir, have been used previously to treat SARS or MERS, and these compounds may have potential ...

Ref: Pharmacological Therapeutics Targeting RNA-Dependent RNA Polymerase, Proteinase and Spike Protein: From Mechanistic Studies to Clinical Trials for COVID-19 [J Clin Med, 2020-04-15]

Promazine, an anti-psychotic drug, shares a similar structure with emodin.

... Promazine, an anti-psychotic drug, shares a similar structure with emodin. It has been found to exhibit a significant effect in inhibiting the replication of SARS-CoV [107] . As compared to emodin, promazine exhibited potent inhibition of the binding of S ...

Ref: Study of combining virtual screening and antiviral treatments of the Sars-CoV-2 (Covid-19) [Microb Pathog, 2020-05-05]

Baricitinib is an immunosuppressant approved by the FDA for the treatment of moderate to severe rheumatoid arthritis.

... Baricitinib is an immunosuppressant approved by the FDA for the treatment of moderate to severe rheumatoid arthritis. It is a janus kinase (JAK) inhibitor which acts by selectively and reversibly binding to JAK receptors there by inhibiting JAK1 and JAK2. This inhibition leads in halting the signal ...

Ref: Potential therapeutic targets for combating SARS-CoV-2: Drug repurposing, clinical trials and recent advancements [Life Sci, 2020-06-01]

Lin et al. 41 demonstrated several general features for developing the hCoV-OC43 N-NTD targeting agents.

... in complex with five ligands (AMP, CMP, GMP, UMP, and inhibitor PJ34, respectively) were reported, Lin et al. 41 demonstrated several general features for developing the hCoV-OC43 N-NTD targeting agents. The first feature is a polycyclic aromatic core (nitrogenous base in ribonucleotides), which is required ...

Ref: Crystal structure of SARS-CoV-2 nucleocapsid protein RNA binding domain reveals potential unique drug targeting sites [Acta Pharm Sin B, 2020-04-20]

Effective drugs that may cross Blood Brain Barrier and Blood CSF barrier may be taken in to consideration while designing and this could be a promising in treatment strategies.

... via Blood Brain Barrier and CSF via Blood-CSF barrier in < 7 days. The possible entry of SARS-CoV-2 into the Brain and CNS is important to design effective antiviral drugs. Effective drugs that may cross Blood Brain Barrier and Blood CSF barrier may be taken in to consideration while designing and this could be a promising in treatment strategies. ...

Ref: COVID-19: A promising cure for the global panic [Sci Total Environ, 2020-04-04]

the MAPK inhibitor trametinib, one of the top ViroTreat hits for SARS-CoV,

... compounds identified by ViroTreat have been considered previously for their potential antiviral effects. For instance, the MAPK inhibitor trametinib, one of the top ViroTreat hits for SARS-CoV, was shown to inhibit MERS-CoV replication in vitro (5, 20) , as well as influenza ...

Ref: The Host Cell ViroCheckpoint: Identification and Pharmacologic Targeting of Novel Mechanistic Determinants of Coronavirus-Mediated Hijacked Cell States [bioRxiv, 2020-05-17]

Here, we highlight several oncogenic pathways identified at the host-virus interface of SARS-CoV-2

... protein-protein interactions by Gordon et al. revealed druggable targets that are hijacked by the virus. Here, we highlight several oncogenic pathways identified at the host-virus interface of SARS-CoV-2 to enable cancer biologists apply their knowledge for rapid drug repurposing to treat COVID-19, and ...

Ref: The Landscape of Human Cancer Proteins Targeted by SARS-CoV-2. [Cancer discovery, 2020-05-22]

Didanosine is a prescription drug approved by the U.S. Food and Drug Administration (FDA) for treating HIV infection.

... knocking down purine nucleoside phosphorylase (PNP), the target gene of didanosine, is also negative (S2). Didanosine is a prescription drug approved by the U.S. Food and Drug Administration (FDA) for treating HIV infection. The second, benzylquinazolin-4-yl-amine, is a compound that belongs to the family of epidermal growth factor ...

Ref: Repurposing Didanosine as a Potential Treatment for COVID-19 Using Single-Cell RNA Sequencing Data [mSystems, 2020-04-14]

The virtual screen identified several drugs predicted to bind in the conserved RNA tunnel of RdRP, where many of the proposed targets were located.

... that were used for the in silico virtual screen. During this work, a structure of RdRP from SARS-CoV-2 became available and was also included in the in silico virtual screen.Results. The virtual screen identified several drugs predicted to bind in the conserved RNA tunnel of RdRP, where many of the proposed targets were located. ...

Ref: Potential RNA-dependent RNA polymerase inhibitors as prospective therapeutics against SARS-CoV-2. [Journal of medical microbiology, 2020-05-29]