ArticleJournal of computational biology : a journal of computational molecular cell biology2021
Screening of Severe Acute Respiratory Syndrome Coronavirus 2 RNA-Dependent RNA Polymerase Inhibitors Using Computational Approach.
Article in Journal of computational biology : a journal of computational molecular cell biology, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Anti-Viral Activity of Bioactive Molecules of Silymarin against COVID-19 via In Silico Studies.Pharmaceuticals (Basel, Switzerland) · 2023Article
- A Computational Workflow to Predict Biological Target Mutations: The Spike Glycoprotein Case Study.Molecules (Basel, Switzerland) · 2023Article
- Deep Drug Discovery of Mac Domain of SARS-CoV-2 (WT) Spike Inhibitors: Using Experimental ACE2 Inhibition TR-FRET Assay, Screening, Molecular Dynamic Simulations and Free Energy Calculations.Bioengineering (Basel, Switzerland) · 2023Article
- Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2.Journal of molecular modeling · 2023Article
- Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico study.Journal of molecular modeling · 2023Article
- Article
- Combining docking, molecular dynamics simulations, AD-MET pharmacokinetics properties, and MMGBSA calculations to create specialized protocols for running effective virtual screening campaigns on the autoimmune disorder and SARS-CoV-2 main protease.Frontiers in molecular biosciences · 2023Article
- Discovery of the key active compounds in Citri Reticulatae Pericarpium (Frontiers in pharmacology · 2022Article
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Authors and funding
3 authors.
Funding
Abstract
The detrimental effect of coronavirus disease 2019 (COVID-19) pandemic has manifested itself as a global crisis. Currently, no specific treatment options are available for COVID-19, so therapeutic interventions to tackle the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection must be urgently established. Therefore, cohesive and multidimensional efforts are required to identify new therapies or investigate the efficacy of small molecules and existing drugs against SARS-CoV-2. Since the RNA-dependent RNA Polymerase (RdRP) of SARS-CoV-2 is a promising therapeutic target, this study addresses the identification of antiviral molecules that can specifically target SARS-CoV-2 RdRP. The computational approach of drug development was used to screen the antiviral molecules from two antiviral libraries (Life Chemicals [LC] and ASINEX) against RdRP. Here, we report six antiviral molecules (F3407-4105, F6523-2250, F6559-0746 from LC and BDG 33693278, BDG 33693315, LAS 34156196 from ASINEX), which show substantial interactions with key amino acid residues of the active site of SARS-CoV-2 RdRP and exhibit higher binding affinity (>7.5 kcalmol
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