Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir Compared with Its Initial Screening Hit

Watanabe, C; Tanaka, S; Okiyama, Y; Yuki, H; Ohyama, T; Kamisaka, K; Takaya, D; Fukuzawa, K; Honma, T

Watanabe, C (通讯作者)，RIKEN, Ctr Biosyst Dynam Res, Yokohama, Kanagawa 2300045, Japan.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2023; 14 (15): 3609

Abstract

A non-covalent oral drug targeting SARS-CoV-2 main protease (Mpro), ensitrelvir (Xocova), has been developed using structure-based drug design (SBDD).......

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