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Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS CoV-2.
Yadav R, Hasan S, Mahato S, Celik I, Mary YS, Kumar A, Dhamija P, Sharma A, Choudhary N, Chaudhary PK, Kushwah AS, Chaudhary JK. Yadav R, et al. Among authors: celik i. J Mol Liq. 2021 Nov 15;342:116942. doi: 10.1016/j.molliq.2021.116942. Epub 2021 Jul 9. J Mol Liq. 2021. PMID: 34305216 Free PMC article.
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: celik i. 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.
692 results