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Discovery of anti‐SARS coronavirus drug based on molecular docking and database screening
Author(s) -
Chen HaiFeng,
Yao JianHua,
Sun Jing,
Li Qiang,
Li Feng,
Fan BoTao,
Yuan ShenGang
Publication year - 2004
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20040220825
Subject(s) - chemistry , docking (animal) , coronavirus , virtual screening , database , covid-19 , drug discovery , chemical database , hydrogen bond , active site , computational biology , combinatorial chemistry , stereochemistry , enzyme , molecule , biochemistry , organic chemistry , computer science , medicine , nursing , disease , pathology , infectious disease (medical specialty) , biology
The active site of 3CL proteinase (3CL pro ) 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 3CL pro 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 3CL pro than that of Ag7088. These structures have similar hydrophobicity to Ag7088. They have complementary electrostatic potential and hydrogen bond acceptor and donor with 3CL pro , showing that the strategy of anti‐SARS drug design based on molecular docking and database screening is feasible.