ArticleJournal of traditional and complementary medicine2022
Virtual screening by targeting proteolytic sites of furin and TMPRSS2 to propose potential compounds obstructing the entry of SARS-CoV-2 virus into human host cells.
Article in Journal of traditional and complementary medicine, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed, 43 citations in OpenAlex.
- In vitro antiviral activities of thymol and Limonin against influenza a viruses and SARS-CoV-2.Scientific reports · 2025Article
- Leveraging Artificial Intelligence and Gene Expression Analysis to Identify Some Potential Bovine Coronavirus (BCoV) Receptors and Host Cell Enzymes Potentially Involved in the Viral Replication and Tissue Tropism.International journal of molecular sciences · 2025Article
- Review
- Structure-based virtual screening methods for the identification of novel phytochemical inhibitors targeting furin protease for the management of COVID-19.Frontiers in cellular and infection microbiology · 2024Article
- Article
- Identification of potential Indonesian marine invertebrate bioactive compounds as TMPRSS2 and SARS-CoV-2 Omicron spike protein inhibitors through computational screening.Arabian journal of chemistry · 2023Article
- Prospecting native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seeds.Arabian journal of chemistry · 2023Article
- Article
- Computational studies on searching potential phytochemicals against DNA polymerase activity of the monkeypox virus.Journal of traditional and complementary medicine · 2023Article
- Anti-COVID-19 Potential of Ellagic Acid and Polyphenols ofMolecules (Basel, Switzerland) · 2023Review
- Review
- Phenolic compounds versus SARS-CoV-2: An update on the main findings against COVID-19.Heliyon · 2022Review
- In silico analysis of mutations near S1/S2 cleavage site in SARS-CoV-2 spike protein reveals increased propensity of glycosylation in Omicron strain.Journal of medical virology · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors.Journal of traditional and complementary medicine · 2022Article
- Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-19.Structural chemistry · 2022Article
- The Antimicrobial Potential of the Neem TreeFrontiers in pharmacology · 2022Review
- Biological effects of COVID-19 on lung cancer: Can we drive our decisions.Frontiers in oncology · 2022Review
- SARS-CoV-2 host cell entry: an in silico investigation of potential inhibitory roles of terpenoids.Journal, genetic engineering & biotechnology · 2021Article
- The Fight against COVID-19 on the Multi-Protease Front and Surroundings: Could an Early Therapeutic Approach with Repositioning Drugs Prevent the Disease Severity?Biomedicines · 2021Review
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
BACKGROUND AND
aimThe year 2020 begins with the outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that cause the disease COVID-19, and continue till today. As of March 23, 2021, the outbreak has infected 124,313,054 worldwide with a total death of 2,735,707. The use of traditional medicines as an adjuvant therapy with western drugs can lower the fatality rate due to the COVID-19. Therefore, EXPERIMENTAL PROCEDURE: The protein-protein docking of the host proteases furin and TMPRSS2 was carried out with the virus spike (S) protein to examine the conformational details and residues involved in the complex formation. Subsequently, a library of 163 ligands containing phytochemicals and drugs was virtually screened to propose potential hits that can inhibit the proteolytic cleavage activity of furin and TMPRSS2. RESULTS AND
conclusionThe phytochemicals like limonin, gedunin, eribulin, pedunculagin, limonin glycoside and betunilic acid bind at the active site of both furin and TMPRSS2. Limonin and gedunin found mainly in the citrus fruits and neem showed the highest binding energy at the active site of furin and TMPRSS2, respectively. The polyphenols found in green tea can also be useful in suppressing the furin activity. Among the drugs, the drug nafamostat may be more beneficial than the camostat in suppressing the activity of TMPRSS2.
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