ArticleJournal of infection and public health2020
In silico prediction of potential inhibitors for the main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing.
Article in Journal of infection and public health, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 103 papers, 1 of them a synthesis that pooled it.
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Who cites it
103 citing papers in PubMed, 1 synthesis or guideline pooled it, 230 citations in OpenAlex.
- Promising Antiviral Activities of Natural Flavonoids against SARS-CoV-2 Targets: Systematic Review.International journal of molecular sciences · 2021Pooled it
- Efficacy of a multiple-indication antiviral herbal drug (Saliravira®) for COVID-19 outpatients: A pre-clinical and randomized clinical trial study.Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie · 2022Trial
- Machine learning and molecular modeling reveal potential inhibitors of the human metapneumovirus fusion protein.Molecular diversity · 2026Article
- Ticagrelor-Loaded Phospholipid-Polyoxyethylene Hybrid Nanocarriers: Enhanced Solubility and Efficacy Against SARS-CoV-2.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Antimicrobial Potential of Commercially Produced Citronella Oil: AnCurrent drug targets · 2026Article
- Machine learning assisted in Silico discovery and optimization of small molecule inhibitors targeting the Nipah virus glycoprotein.Scientific reports · 2025Article
- Recurrent Missense Driver STAT5BAnti-cancer agents in medicinal chemistry · 2025Article
- Virtual screening and molecular dynamic simulations ofIn silico pharmacology · 2025Article
- Informatics Approach Towards Targeting HTR1B Pathways in Neuropharmacology for Migraine Treatment.Current neuropharmacology · 2025Article
- Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds.Molecular diversity · 2024Article
- Myrtucommulones and Related Acylphloroglucinols from Myrtaceae as a Promising Source of Multitarget SARS-CoV-2 Cycle Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Discovery of Pyrano[2,3-Pharmaceuticals (Basel, Switzerland) · 2024Article
- Ultrasound assisted Cu-catalyzed Ullmann-Goldberg type coupling-cyclization in a single pot: Synthesis andJournal of molecular structure · 2023Article
- Identification of medicinal plant-based phytochemicals as a potential inhibitor for SARS-CoV-2 main protease (MComputers in biology and medicine · 2023Article
- Deciphering molecular mechanisms of SARS-CoV-2 pathogenesis and drug repurposing through GRN motifs: a comprehensive systems biology study.3 Biotech · 2023Article
- Discovery of Potential Inhibitors of SARS-CoV-2 Main Protease by a Transfer Learning Method.Viruses · 2023Article
- Article
- Bioprospection of Selected Plant Secondary Metabolites as Modulators of the Proteolytic Activity ofBioMed research international · 2023Article
- In vitro and in silico evaluation of antiretrovirals against SARS-CoV-2: A drug repurposing approach.AIMS microbiology · 2023Article
- Oral antiviral treatments for COVID-19: opportunities and challenges.Pharmacological reports : PR · 2022Review
43 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
3 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundThe rapidly enlarging COVID-19 pandemic caused by the novel SARS-corona virus-2 is a global public health emergency of an unprecedented level. Unfortunately no treatment therapy or vaccine is yet available to counter the SARS-CoV-2 infection, which substantiates the need to expand research efforts in this direction. The indispensable function of the main protease in virus replication makes this enzyme a promising target for inhibitors screening and drug discovery to treat novel coronavirus infection. The recently concluded α-ketoamide ligand-bound X-ray crystal structure of SARS-CoV-2 M
methodsFor the study, we have targeted the SARS-CoV-2 M
resultsThe phylogenetic analysis of the SARS-CoV-2 genome reveals that the virus is closely related to the Bat-SL-CoV and does not exhibit any divergence at the genomic level. Molecular docking studies revealed that among the 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 of the SARS-CoV-2 M
conclusionsIn the present study among the library of FDA approved antiviral drugs, the top three inhibitors Lopinavir-Ritonavir, Tipranavir, and Raltegravir show the best molecular interaction with the main protease of SARS-CoV-2. However, the in-vitro efficacy of the drug molecules screened in this study further needs to be corroborated by carrying out a biochemical and structural investigation.
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