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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: chaudhary pk. 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.