Homology Modeling,Molecular Docking,and Molecular Dynamic Simulation of the Binding Mode of PA-1 and Botrytis cinerea PDHc-E1  

作　　者：RAO Di HE Jun-Bo FENG Jiang-Tao ZHANG Wei-Nong CAI Meng HE Hong-Wu 饶缔;贺军波;冯江涛;张维农;蔡萌;贺红武(Key Laboratory for Deep Processing of Major Grain and Oil,Ministry of Education,College of Food Science&Engineering,Wuhan Polytechnic University,Wuhan 430023,China;Key Laboratory of Pesticide&Chemical Biology,Ministry of Education,Department of Chemistry,Central China Normal University,Wuhan 430079,China)

机构地区：[1]Key Laboratory for Deep Processing of Major Grain and Oil,Ministry of Education,College of Food Science&Engineering,Wuhan Polytechnic University,Wuhan 430023,China [2]Key Laboratory of Pesticide&Chemical Biology,Ministry of Education,Department of Chemistry,Central China Normal University,Wuhan 430079,China

出　　处：《Chinese Journal of Structural Chemistry》2022年第3期227-234,I0013,共9页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China (No. 21807084)

摘　　要：To reveal the potential fungicidal mechanism of 5-((4-((4-chlorophenoxy)methyl)-5-iodo-1H-1,2,3-triazole-1-yl)methyl)-2-methylpyrimidin-4-amine(PA-1)against Botrytis cinerea(B.cinerea),the three-dimensional structure of B.cinerea pyruvate dehydrogenase complex E1 component(PDHc-E1)is homology modeled,as the PA-1 shows potent E.coli PDHc-E1 and B.cinerea inhibition.Subsequent molecular docking indicates the PA-1 can tightly bind to B.cinerea PDHc-E1.Molecular dynamic simulation and MM-PBSA calculation both demonstrate that two in-termolecular interactions,π-πstacking and hydrophobic forces,provide the most contributions to the binding of PA-1 and B.cinerea PDHc-E1.Furthermore,the halogen bonding interaction between the iodine atom in PA-1 and OH in Ser181 is also crucial.The present study provides a valuable attempt to homology model the structure of B.cinerea PDHc-E1 and some key factors for the rational structure optimization of PA-1.

关 键 词：5-iodo-1 2 3-triazole Botrytis cinerea PDHc-E1 inhibitor homology modeling molecular dynam-ic simulation 

分 类 号：TQ455.4[化学工程—农药化工]