ArticleEuropean journal of pharmacology2021
Unravelling high-affinity binding compounds towards transmembrane protease serine 2 enzyme in treating SARS-CoV-2 infection using molecular modelling and docking studies.
Article in European journal of pharmacology, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 42 citations in OpenAlex.
- Comprehensive review on COVID-19: etiology, pathogenicity, and treatment.Frontiers in medicine · 2025Review
- Recent advances towards natural plants as potential inhibitors of SARS-Cov-2 targets.Pharmaceutical biology · 2023Review
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- In Silico Methods for Identification of Potential Active Sites of Therapeutic Targets.Molecules (Basel, Switzerland) · 2022Review
- Identification of Photocatalytic Alkaloids from Coptidis Rhizome by an Offline HPLC/CC/SCD Approach.Molecules (Basel, Switzerland) · 2022Article
- Broad-spectrum antiviral activity of Spatholobus suberectus Dunn against SARS-CoV-2, SARS-CoV-1, H5N1, and other enveloped viruses.Phytotherapy research : PTR · 2022Article
- Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- The naturally-derived alkaloids as a potential treatment for COVID-19: A scoping review.Phytotherapy research : PTR · 2022Article
- The discovery and development of transmembrane serine protease 2 (TMPRSS2) inhibitors as candidate drugs for the treatment of COVID-19.Expert opinion on drug discovery · 2022Review
- Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking.Journal of computer-aided molecular design · 2022Article
- Discovery of novel TMPRSS2 inhibitors for COVID-19 usingInformatics in medicine unlocked · 2022Article
- Drug repurposing for COVID-19: Approaches, challenges and promising candidates.Pharmacology & therapeutics · 2021Review
- Computational screening of phytochemicals from three medicinal plants as inhibitors of transmembrane protease serine 2 implicated in SARS-CoV-2 infection.Phytomedicine plus : international journal of phytotherapy and phytopharmacology · 2021Article
- Therapeutic approaches for SARS-CoV-2 infection.Methods (San Diego, Calif.) · 2021Review
- Natural Products, Alone or in Combination with FDA-Approved Drugs, to Treat COVID-19 and Lung Cancer.Biomedicines · 2021Review
- Use of Antioxidants for the Neuro-Therapeutic Management of COVID-19.Antioxidants (Basel, Switzerland) · 2021Review
- Article
- Jatrorrhizine: A Review of Sources, Pharmacology, Pharmacokinetics and Toxicity.Frontiers in pharmacology · 2021Review
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Authors and funding
5 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The coronavirus disease-19 (COVID-19) outbreak that is caused by a highly contagious severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has become a zoonotic pandemic, with approximately 24.5 million positive cases and 8.3 lakhs deaths globally. The lack of effective drugs or vaccine provoked the research for drug candidates that can disrupt the spread and progression of the virus. The identification of drug molecules through experimental studies is time-consuming and expensive, so there is a need for developing alternative strategies like in silico approaches which can yield better outcomes in less time. Herein, we selected transmembrane protease serine 2 (TMPRSS2) enzyme, a potential pharmacological target against SARS-CoV-2, involved in the spread and pathogenesis of the virus. Since 3D structure is not available for this protein, the present study aims at homology modelling and validation of TMPRSS2 using Swiss-model server. Validation of the modelled TMPRSS2 using various online tools confirmed model accuracy, topology and stereochemical plausibility. The catalytic triad consisting of Serine-441, Histidine-296 and Aspartic acid-345 was identified as active binding site of TMPRSS2 using existing ligands. Molecular docking studies of various drugs and phytochemicals against the modelled TMPRSS2 were performed using camostat as a standard drug. The results revealed eight potential drug candidates, namely nafamostat, meloxicam, ganodermanontriol, columbin, myricetin, proanthocyanidin A2, jatrorrhizine and baicalein, which were further studied for ADME/T properties. In conclusion, the study unravelled eight high affinity binding compounds, which may serve as potent antagonists against TMPRSS2 to impact COVID-19 drug therapy.
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