ReviewPrecision clinical medicine2021
Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugs.
Review in Precision clinical medicine, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 49 papers.
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The trial behind it
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Who cites it
49 citing papers in PubMed.
- In silico evaluation of FDA-approved antivirals and corticosteroids against SARS-CoV-2.Scientific reports · 2026Article
- Rationally Designed Dual Kinase Inhibitors for Management of Obstructive Sleep Apnea-A Computational Study.Biomedicines · 2026Article
- A Systematic Review of Drug-Related InteractionsUtilizing Deep Learning and LLMs for Prediction and Mitigation.ACS omega · 2025Review
- Exploring the inhibition mechanisms of momordin Ic on S. aureus serine/threonine phosphatase (Stp1) using theoretical and experimental approaches.Scientific reports · 2025Article
- Glabridin alleviates ischemic stroke-induced neurodamage via the PI3K/Akt pathway.Cytotechnology · 2025Article
- In vitro enzymatic and cell culture assays for SARS-CoV-2 main protease interaction with ambenonium.Scientific reports · 2025Article
- Identification of a novel dual-targeting peptide inhibitor of SARS-CoV-2 RBD and NRP1 through structure-based virtual screening.Frontiers in pharmacology · 2025Article
- Discovery of novel and potent celastrol derivatives as PRDX1 inhibitors for cancer therapy through structure-based virtual screening.Frontiers in pharmacology · 2025Article
- Article
- In silico screening and evaluation of antiviral peptides as inhibitors against ORF9b protein of SARS-CoV-2.3 Biotech · 2024Review
- Enhancing generalizability and performance in drug-target interaction identification by integrating pharmacophore and pre-trained models.Bioinformatics (Oxford, England) · 2024Article
- Consensus Pharmacophore Strategy For Identifying Novel SARS-Cov-2 MJournal of chemical information and modeling · 2024Article
- Computational drug development for membrane protein targets.Nature biotechnology · 2024Review
- In silico fragment-based design and pharmacophore modelling of therapeutics against dengue virus envelope protein.In silico pharmacology · 2024Article
- Advances in Drug Discovery and Design using Computer-aided Molecular Modeling.Current computer-aided drug design · 2024Review
- Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings.Journal of enzyme inhibition and medicinal chemistry · 2023Article
- Article
- Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors.Scientific reports · 2023Article
- Designing of potent anti-diabetic molecules by targeting SIK2 using computational approaches.Molecular diversity · 2023Article
- Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
The pandemic of novel coronavirus disease 2019 (COVID-19) has rampaged the world, with more than 58.4 million confirmed cases and over 1.38 million deaths across the world by 23 November 2020. There is an urgent need to identify effective drugs and vaccines to fight against the virus. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) belongs to the family of coronaviruses consisting of four structural and 16 non-structural proteins (NSP). Three non-structural proteins, main protease (Mpro), papain-like protease (PLpro), and RNA-dependent RNA polymerase (RdRp), are believed to have a crucial role in replication of the virus. We applied computational ligand-receptor binding modeling and performed comprehensive virtual screening on FDA-approved drugs against these three SARS-CoV-2 proteins using AutoDock Vina, Glide, and rDock. Our computational studies identified six novel ligands as potential inhibitors against SARS-CoV-2, including antiemetics rolapitant and ondansetron for Mpro; labetalol and levomefolic acid for PLpro; and leucal and antifungal natamycin for RdRp. Molecular dynamics simulation confirmed the stability of the ligand-protein complexes. The results of our analysis with some other suggested drugs indicated that chloroquine and hydroxychloroquine had high binding energy (low inhibitory effect) with all three proteins-Mpro, PLpro, and RdRp. In summary, our computational molecular docking approach and virtual screening identified some promising candidate SARS-CoV-2 inhibitors that may be considered for further clinical studies.
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