ArticleMolecular diversity2021
Identification of potential plant-based inhibitor against viral proteases of SARS-CoV-2 through molecular docking, MM-PBSA binding energy calculations and molecular dynamics simulation.
Article in Molecular diversity, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 papers.
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31 citing papers in PubMed, 96 citations in OpenAlex.
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- Therapeutic Potential of Origanum majorana L. Essential Oil in Diabetes Mellitus: Insights From GC-MS Characterization, In Vivo Hypoglycaemic Studies, and In Silico Analyses.Chemistry & biodiversity · 2026Article
- Repurposing of natural products for spinocerebellar ataxia type 3 using integrated network pharmacology and in silico approaches.Scientific reports · 2026Article
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- Holistic investigation of Cotula cinerea essential oil against diabetes: hypoglycemic activity, enzymatic inhibition, GC-MS characterization, ADMET forecasting, MD simulations, and DFT insights.Journal of computer-aided molecular design · 2025Article
- Unlocking the potential of phytochemicals in inhibiting SARS-CoV-2 MScientific reports · 2025Article
- Elucidating the potential of EGFR mutated NSCLC and identifying its multitargeted inhibitors.Scientific reports · 2025Article
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- Bactericidal activity of esculetin is associated with impaired cell wall synthesis by targeting glutamate racemase of Neisseria gonorrhoeae.Molecular diversity · 2024Article
- Inhibitory effects of senkyuchachosan on SARS-CoV-2 papain-like protease activity in vitro.Journal of natural medicines · 2024Article
- Network pharmacology and molecular docking: combined computational approaches to explore the antihypertensive potential of Fabaceae species.Bioresources and bioprocessing · 2024Article
- Structure-Based Virtual Screening for Methyltransferase Inhibitors of SARS-CoV-2 nsp14 and nsp16.Molecules (Basel, Switzerland) · 2024Article
- Targeting the receptor binding domain and heparan sulfate binding for antiviral drug development against SARS-CoV-2 variants.Scientific reports · 2024Article
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- In Silico Analysis of the Effect ofMedicina (Kaunas, Lithuania) · 2023Article
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Authors and funding
11 authors at 6 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The Coronavirus disease 2019 (COVID-19), caused by the novel coronavirus, SARS-CoV-2, has recently emerged as a pandemic. Here, an attempt has been made through in-silico high throughput screening to explore the antiviral compounds from traditionally used plants for antiviral treatments in India namely, Tea, Neem and Turmeric, as potential inhibitors of two widely studied viral proteases, main protease (Mpro) and papain-like protease (PLpro) of the SARS-CoV-2. Molecular docking study using BIOVIA Discovery Studio 2018 revealed, (-)-epicatechin-3-O-gallate (ECG), a tea polyphenol has a binding affinity toward both the selected receptors, with the lowest CDocker energy - 46.22 kcal mol
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