ArticleCurrent medicinal chemistry2025
Discovery of Novel Natural Inhibitors against SARS-CoV-2 Main Protease: A Rational Approach to Antiviral Therapeutics.
Article in Current medicinal chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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Who cites it
2 citing papers in PubMed.
- Protein-Ligand Docking Simulations for Drug Discovery.Current medicinal chemistry · 2025Article
- In-silico and in-vitro studies to identify potential inhibitors of SARS-CoV-2 spike protein from Omani medicinal plants.Heliyon · 2024Article
Corrections and comments
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Authors and funding
10 authors.
Funding
Abstract
BACKGROUND/
aimThe global pandemic caused by the novel SARS-CoV-2 virus underscores the urgent need for therapeutic interventions. Targeting the virus's main protease (Mpro), crucial for viral replication, is a promising strategy.
objectiveThe current study aims to discover novel inhibitors of Mpro.
methodsThe current study identified five natural compounds (myrrhanol B (C1), myrrhanone B (C2), catechin (C3), quercetin (C4), and feralolide (C5) with strong inhibitory potential against Mpro through virtual screening and computational methods, predicting their binding efficiencies and validated it using the in vitro inhibition activity. The selected compound's toxicity was examined using the MTT assay on a human BJ cell line.
resultsCompound C1 exhibited the highest binding affinity, with a docking score of -9.82 kcal/mol and strong hydrogen bond interactions within Mpro's active site. A microscale molecular dynamics simulation confirmed the stability and tight fit of the compounds in the protein's active pocket, showing superior binding interactions. In vitro assays validated their inhibitory effects, with C1 having the most significant potency (IC
conclusionThese findings highlight the effectiveness of combining computational and experimental approaches to identify potential lead compounds for SARS-CoV-2, with C1-C5 emerging as promising candidates for further drug development against this virus.
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Registered trials
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