Discovery of Anti-SARS Coronavirus Drug Based on Molecular Docking and Database Screening

作     者：陈海峰 姚建华 孙晶 李强 李丰 范波涛 袁身刚 

作者机构：Laboratory of Computer Chemistry Shanghai Institute of Organic Chemistry Chinese Academy of Sciences Shanghai 200032 China ITODYS CNRS UMR 7086 Université Paris 7 1 rue Guy de la Brosse 75005 Paris France 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：2004年第22卷第8期

页      面：882-887页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 10[医学] 

基　　金：Project supported by the Minister of Science and Technology of China (Nos. 2003CB114401 and 2002AA231011) the National Natural ScienceFoundation of China (No. 20073058) Science and Technology Committee of Shanghai (No. 02DJ14013) Chinese Academy 

主　　题：coronavirus 3CLpro molecular docking 

摘      要：The active site of 3CL proteinase (3CLpro) for coronavirus was identified by comparing the crystal structures of human and porcine coronavirus. The inhibitor of the main protein of rhinovirus (Ag7088) could bind with 3CLpro of human coronavirus, then it was selected as the reference for molecular docking and database screening. The ligands from two databases were used to search potential lead structures with molecular docking. Several structures from natural products and ACD-SC databases were found to have lower binding free energy with 3CLpro than that of Ag7088. These structures have similar hydrophobicity to Ag7088. They have complementary electrostatic potential and hydrogen bond acceptor and donor with 3CLpro, showing that the strategy of anti-SARS drug design based on molecular docking and database screening is feasible.