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Identification of potential bioactive natural compounds from Indonesian medicinal plants against 3-chymotrypsin-like protease (3CL ^pro ) of SARS-CoV-2: molecular docking, ADME/T, molecular dynamic simulations, and DFT analysis.

Autor: Prasetyo WE; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Sebelas Maret University, Surakarta, Indonesia., Purnomo H; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Sebelas Maret University, Surakarta, Indonesia., Sadrini M; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Sebelas Maret University, Surakarta, Indonesia., Wibowo FR; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Sebelas Maret University, Surakarta, Indonesia., Firdaus M; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Sebelas Maret University, Surakarta, Indonesia., Kusumaningsih T; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Sebelas Maret University, Surakarta, Indonesia.

Publikováno v: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Jul; Vol. 41 (10), pp. 4467-4484. Date of Electronic Publication: 2022 Apr 26.