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

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Chemical Research in Chinese Universities Aims and scope

Abstract

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 °C, the rhamnolipid concentration was 50 mg/L, the molar ratio of nitrogen to phosphorus(N:P) was 10:1, the concentration of H2O2 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.

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Acknowledgements

The authors gratefully acknowledge Discovery Studio software supported by Professor ZHAO Wenjin of Jilin University, China.

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Authors and Affiliations

  1. Key Laboratory of Resources and Environmental Systems Optimization, Ministry of Education, North China Electric Power University, Beijing, 102206, P. R. China

    Mengying Zhou & Yu Li

  2. College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, P. R. China

    Mengying Zhou & Yu Li

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  1. Mengying Zhou
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  2. Yu Li
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Correspondence to Yu Li.

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40242_2022_1433_MOESM1_ESM.pdf

Modification of PAE-degrading esterase(CarEW) for higher degradation efficiency through integrated homology modeling, molecular docking, and molecular dynamics simulation

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Zhou, M., Li, Y. Modification of PAE-degrading Esterase(CarEW) for Higher Degradation Efficiency Through Integrated Homology Modeling, Molecular Docking, and Molecular Dynamics Simulation. Chem. Res. Chin. Univ. 38, 1400–1413 (2022). https://doi.org/10.1007/s40242-022-1433-2

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