ArticleJournal of biomolecular structure & dynamics2022
Withanone and Withaferin-A are predicted to interact with transmembrane protease serine 2 (TMPRSS2) and block entry of SARS-CoV-2 into cells.
Article in Journal of biomolecular structure & dynamics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 80 papers.
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80 citing papers in PubMed, 178 citations in OpenAlex.
- Molecular insights into the anti-COVID-19 activity of reduced (quinol) and oxidized (quinone) forms of coenzyme Q10.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Computational evaluation ofCurrent research in structural biology · 2026Article
- Advancements in Structural Basis of Covalent Inhibitors Targeting SARS-CoV-2 Essential Proteins.Current medicinal chemistry · 2025Review
- Withaferin A inhibits Chikungunya virus nsP2 protease and shows antiviral activity in the cell culture and mouse model of virus infection.PLoS pathogens · 2024Article
- Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern.Molecular diversity · 2023Article
- Can Ashwagandha Benefit the Endocrine System?-A Review.International journal of molecular sciences · 2023Review
- Antiviral Potential of Specially Selected Bulgarian Propolis Extracts: In Vitro Activity against Structurally Different Viruses.Life (Basel, Switzerland) · 2023Article
- Phytochemicals ofMicroorganisms · 2023Review
- Inhibition of SARS-CoV2 viral infection with natural antiviral plants constituents: An in-silico approach.Journal of King Saud University. Science · 2023Article
- Nutrients, herbal bioactive derivatives and commensal microbiota as tools to lower the risk of SARS-CoV-2 infection.Frontiers in nutrition · 2023Review
- Novel antioxidant protein target therapy to counter the prevalence and severity of SARS-CoV-2.Frontiers in immunology · 2023Review
- Curative Potential of High-Value Phytochemicals on COVID-19 Infection.Biochemistry. Biokhimiia · 2023Review
- Pharmacological potential ofFrontiers in immunology · 2023Article
- Phytomedicines explored underSouth African journal of botany : official journal of the South African Association of Botanists = Suid-Afrikaanse tydskrif vir plantkunde : amptelike tydskrif van die Suid-Afrikaanse Genootskap van Plantkundiges · 2022Review
- Article
- The Natural Products Withaferin A and Withanone from the Medicinal HerbJournal of natural products · 2022Article
- Propolis: An update on its chemistry and pharmacological applications.Chinese medicine · 2022Review
- Ayurvedic formulations: Potential COVID-19 therapeutics?Phytomedicine plus : international journal of phytotherapy and phytopharmacology · 2022Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Fisetin 8-C-glucoside as entry inhibitor in SARS CoV-2 infection: molecular modelling study.Journal of biomolecular structure & dynamics · 2022Article
20 more citing papers are in PubMed but not listed here.
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Authors and funding
9 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Coronavirus disease 2019 (COVID-19) initiated in December 2019 in Wuhan, China and became pandemic causing high fatality and disrupted normal life calling world almost to a halt. Causative agent is a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2/2019-nCoV). While new line of drug/vaccine development has been initiated world-wide, in the current scenario of high infected numbers, severity of the disease and high morbidity, repurposing of the existing drugs is heavily explored. Here, we used a homology-based structural model of transmembrane protease serine 2 (TMPRSS2), a cell surface receptor, required for entry of virus to the target host cell. Using the strengths of molecular docking and molecular dynamics simulations, we examined the binding potential of Withaferin-A (Wi-A), Withanone (Wi-N) and caffeic acid phenethyl ester to TPMRSS2 in comparison to its known inhibitor, Camostat mesylate. We found that both Wi-A and Wi-N could bind and stably interact at the catalytic site of TMPRSS2. Wi-N showed stronger interactions with TMPRSS2 catalytic residues than Wi-A and was also able to induce changes in its allosteric site. Furthermore, we investigated the effect of Wi-N on TMPRSS2 expression in MCF7 cells and found remarkable downregulation of TMPRSS2 mRNA in treated cells predicting dual action of Wi-N to block SARS-CoV-2 entry into the host cells. Since the natural compounds are easily available/affordable, they may even offer a timely therapeutic/preventive value for the management of SARS-CoV-2 pandemic. We also report that Wi-A/Wi-N content varies in different parts of Ashwagandha and warrants careful attention for their use.Communicated by Ramaswamy H. Sarma.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.