Author: Wenhao Dai; Bing Zhang; Xia-Ming Jiang; Haixia Su; Jian Li; Yao Zhao; Xiong Xie; Zhenming Jin; Jingjing Peng; Fengjiang Liu; Chunpu Li; You Li; Fang Bai; Haofeng Wang; Xi Cheng; Xiaobo Cen; Shulei Hu; Xiuna Yang; Jiang Wang; Xiang Liu; Gengfu Xiao; Hualiang Jiang; Zihe Rao; Leike Zhang; Yechun Xu; Haitao Yang; Hong Liu
Title: Structure-Based Design, Synthesis and Biological Evaluation of Peptidomimetic Aldehydes as a Novel Series of Antiviral Drug Candidates Targeting the SARS-CoV-2 Main Protease Document date: 2020_3_28
ID: b4joa5tx_7
Snippet: As the (S)-γ-lactam ring has been proved to be suitable in the S1 pocket of 3C pro and 3CL pro , this ring was expected to be a good choice in P1 of new inhibitors. Furthermore, the S2 pocket of coronavirus 3CL pro is usually large enough to accommodate the bigger P2 fragment. To assess the possibility of π -π stacking interactions and hydrophobic interaction with the S2 pocket, the aryl and cyclohexyl group were placed in P2 (compounds 11a an.....
Document: As the (S)-γ-lactam ring has been proved to be suitable in the S1 pocket of 3C pro and 3CL pro , this ring was expected to be a good choice in P1 of new inhibitors. Furthermore, the S2 pocket of coronavirus 3CL pro is usually large enough to accommodate the bigger P2 fragment. To assess the possibility of π -π stacking interactions and hydrophobic interaction with the S2 pocket, the aryl and cyclohexyl group were placed in P2 (compounds 11a and 11b) . Finally, the indole or other heterocyclice groups, which are privileged skeletons, were introduced into P3 in order to form new hydrogen bonds with S4 and improve drug-like properties.
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