Modification of PAE-degrading Esterase(CarEW)for Higher Degradation Efficiency Through Integrated Homology Modeling,Molecular Docking,and Molecular Dynamics Simulation

作     者：ZHOU Mengying LI Yu ZHOU Mengying;Li Yu

作者机构：Key Laboratory of Resources and Environmental Systems OptimizationMinistry of EducationNorth China Electric Power UniversityBeijing102206P.R.China College of Environmental Science and EngineeringNorth China Electric Power UniversityBeijing102206P.R.China 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：2022年第38卷第6期

页      面：1400-1413页

核心收录：

学科分类：07[理学] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：Jilin University  JLU 

主　　题：Phthalate acid ester(PAE) PAE-degrading esterase Enzymatic modification Homology modeling Molecular docking Molecular dynamics simulation 

摘      要：Six phthalate acid esters(PAEs)priority pollutants[dimethyl phthalate(DMP),diethyl phthalate(DEP),dibutyl phthalate(DBP or DNBP),di-n-octyl phthalate(DNOP),di 2-ethyl hexyl phthalate(DEHP),and butyl benzyl phthalate(BBP)]were opted as the research object.PAE-degrading esterase CarEW(PDB ID:1C7I)isolated from Bacillus subtilis acting as a template and an iterative saturation mutation strategy was adopted to modify key amino acids to attain efficient PAE-degrading esterase substitutes with a reasonable structure constructed by homology modeling method.Present study designed a total of 285 unit-site and multi-site substitutions of PAE-degrading esterase using the homology modeling method.Among them,207 PAE-degrading esterase substitutions,which contained the 6-site PAE-degrading esterase substitute 1C7I-6-9 with 84.21%enhancement intensity of degradation ability revealed better degradability to all the 6 PAEs after modification.Moreover,molecular dynamics simulation based on the Taguchi method reported the optimal external application environment for PAE-degrading esterase substitutes as follows:pH=6,T=35℃,the rhamnolipid concentration was 50 mg/L,the molar ratio of nitrogen to phosphorus(N:P)was 10:1,the concentration of H2O_(2) was 50 mg/L,and the voltage gradient was 1.5 V/cm.The degradation ability of PAE-degrading esterase substitutes was found to be elevated by 13.04%as compared to that of the blank control under the optimal condition.Moreover,11 highly efficient PAE-degrading esterase substitutes with thermal stability were designed.