ArticleFuture journal of pharmaceutical sciences2021
Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2.
Article in Future journal of pharmaceutical sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- InBiochemistry and biophysics reports · 2024Article
- Acute Kaempferol Stimulation Induces AKT Phosphorylation in HepG2 Cells.Life (Basel, Switzerland) · 2024Article
- Nanoscale Technologies in the Fight against COVID-19: From Innovative Nanomaterials to Computer-Aided Discovery of Potential Antiviral Plant-Derived Drugs.Biomolecules · 2022Review
- The Main Protease of SARS-CoV-2 as a Target for Phytochemicals against Coronavirus.Plants (Basel, Switzerland) · 2022Review
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Authors and funding
10 authors.
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Abstract
backgroundCOVID-19 has mutation capability, and there are no specific drug therapies that are available to fight or inhibit the proteins of this virus. The present study aims to investigate the binding affinity of the bioactive and synthetic compounds with the main protease (Mpro) enzymes and angiotensin-converting enzyme 2 (ACE 2) by computational approach. PASS prediction, pharmacokinetics, and toxicological properties prediction studies were performed through the Google PASS prediction and Swiss ADME/T website. Besides, molecular docking studies were accomplished by BIOVIA Discovery Studio 2020, UCSF Chimera, and PyRx autodock vina.
resultsThe docking scores were inferred and the selected compounds showed results varying from -3.2 to -9.8 (kcal/mol). Theaflavin scored the highest docking score to the 5REB, 6VW1, and 1R42 enzymes and showed the binding affinity as -6.3 kcal/mol, -9.8 kcal/mol, and -8.6 kcal/mol, respectively. Again, kaempferol showed the best binding affinity to the 7BQY (-7.1 kcal/mol) and 6Y2FB (-6.6 kcal/mol) enzymes. All the chemical constituents showed better probability in action in pass prediction analysis. Besides, no ligands (except theaflavin) have any conflict with Lipinski's rules of five, which authorized the drug probability of these ligands.
conclusionTherefore, the selected compounds could be considered a potential herbal treatment source against SARS-CoV-2.
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