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Identification of bioactive molecules from Triphala (Ayurvedic herbal formulation) as potential inhibitors of SARS-CoV-2 main protease (Mpro) through computational investigations.
Rudrapal M, Celik I, Khan J, Ansari MA, Alomary MN, Yadav R, Sharma T, Tallei TE, Pasala PK, Sahoo RK, Khairnar SJ, Bendale AR, Zothantluanga JH, Chetia D, Walode SG. Rudrapal M, et al. Among authors: chetia d. J King Saud Univ Sci. 2022 Apr;34(3):101826. doi: 10.1016/j.jksus.2022.101826. Epub 2022 Jan 10. J King Saud Univ Sci. 2022. PMID: 35035181 Free PMC article.
Repurposing of phytomedicine-derived bioactive compounds with promising anti-SARS-CoV-2 potential: Molecular docking, MD simulation and drug-likeness/ADMET studies.
Rudrapal M, Gogoi N, Chetia D, Khan J, Banwas S, Alshehri B, Alaidarous MA, Laddha UD, Khairnar SJ, Walode SG. Rudrapal M, et al. Among authors: chetia d. Saudi J Biol Sci. 2022 Apr;29(4):2432-2446. doi: 10.1016/j.sjbs.2021.12.018. Epub 2021 Dec 13. Saudi J Biol Sci. 2022. PMID: 34924801 Free PMC article.
Antiviral phytocompounds "ellagic acid" and "(+)-sesamin" of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction.
Umar AK, Zothantluanga JH, Aswin K, Maulana S, Sulaiman Zubair M, Lalhlenmawia H, Rudrapal M, Chetia D. Umar AK, et al. Among authors: chetia d. Struct Chem. 2022;33(5):1445-1465. doi: 10.1007/s11224-022-01959-3. Epub 2022 May 10. Struct Chem. 2022. PMID: 35571865 Free PMC article.
36 results