Author: Chen, Haiâ€Feng; Yao, Jianâ€Hua; Sun, Jing; Li, Qiang; Li, Feng; Fan, Boâ€Tao; Yuan, Shenâ€Gang
Title: Discovery of antiâ€SARS coronavirus drug based on molecular docking and database screening Cord-id: go2tsomq Document date: 2010_8_26
ID: go2tsomq
Snippet: 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 ACDâ€SC databases w
Document: 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 ACDâ€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 antiâ€SARS drug design based on molecular docking and database screening is feasible.
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