The Catalytic Degradation of PC Lipases and Molecular Simulation on PBS Based Copolymer in Different Solvent System

Min ZHANG; Cheng-tao LI; Xiao-ling XU; Jia-xiang QIN; Xu-yuan WANG; Jian-hui QIU

doi:10.14028/j.cnki.1003-3726.2014.12.016

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The Catalytic Degradation of PC Lipases and Molecular Simulation on PBS Based Copolymer in Different Solvent System

更新时间：2022-09-18

- The Catalytic Degradation of PC Lipases and Molecular Simulation on PBS Based Copolymer in Different Solvent System
- Polymer Bulletin Vol. 27, Issue 12, Pages: 141-148(2014)
- 作者机构：
  
  1.陕西科技大学教育部轻化工助剂化学与技术重点实验室，西安　710021
  2.秋田县立大学，日本秋田　015-0055
- 作者简介：
- 基金信息：
- DOI：10.14028/j.cnki.1003-3726.2014.12.016
  CLC：
- Published：2014-12，
  
  Received：07 October 2014，
  
  Revised：28 October 2014，
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Min ZHANG, Cheng-tao LI, Xiao-ling XU, Jia-xiang QIN, Xu-yuan WANG, Jian-hui QIU. The Catalytic Degradation of PC Lipases and Molecular Simulation on PBS Based Copolymer in Different Solvent System. [J]. Polymer Bulletin 27(12):141-148(2014)
DOI：

Min ZHANG, Cheng-tao LI, Xiao-ling XU, Jia-xiang QIN, Xu-yuan WANG, Jian-hui QIU. The Catalytic Degradation of PC Lipases and Molecular Simulation on PBS Based Copolymer in Different Solvent System. [J]. Polymer Bulletin 27(12):141-148(2014) DOI： 10.14028/j.cnki.1003-3726.2014.12.016.

摘要

采用酶促降解实验、分子对接模拟和分子动力学模拟相结合的方法，分别研究了在氯仿和水溶剂体系中洋葱假单胞菌脂肪酶（Pseudomonas cepaca lipase PC）对含六元环结构的1，4-环己烷二甲醇(CHDM)、1，4环己烷二甲酸(CHDA）、含醚键结构的一缩二乙二醇(DEG)和二乙醇酸（DGA）单体的聚丁二酸丁二醇酯 (PBS)改性共聚物的降解规律，并对它们进行了比较，阐明了 PC脂肪酶与不同底物的结合机制及其降解差异性。结果表明：PC脂肪酶可有效地催化降解不同结构的PBS基共聚物，氯仿中酶与底物结合自由能的大小顺序为CMSCM

DGSDG

BDAB

BCAB

BSB，水中二者的结合自由能大小顺序为CMSCM

DGSDG

BCAB

BDAB

BSB，其中CM单元的六元环状亚甲基的富集作用使得底物与酶活性位点的对接最为稳定，具有较大的结合能，且PBS-

-CHDMS降解率最大。受溶剂效应影响，酶与底物在氯仿中的结合更稳定，降解率远大于在水中的降解率。

Abstract

In this paper

molecular docking

the experiment and molecular simulation were connected to compare the degradation of immobilized onion Pseudomonas lipase (Pseudomonas cepacia lipase (PC)) for poly(butylene succinate) (PBS) based copolymers in chloroform organic phase and water phase. The copolymers were modified by adding 1

4- cyclohexanedimethanol(CHDM) and 1

4-Cyclohexanedicarboxylic acid (CHDA) with six-member ring structure and diethylene glycol (DEG) and ethanol acid (DGA) with ether bond structure. The binding mechanism and degradation diversity for PC lipase and the substrate were illustrated. The results showed that the PBS based copolymers were catalyzed degradation by PC lipase. The free binding energy order for PC and substrate in chloroform was CMSCM

DGSDG

BDAB

BCAB

BSB

and the order in water was CMSCM

DGSDG

BCAB

BDAB

BSB. The binding energy of CM unit was highest. The enrichment of methylene in CM unit made the most stable docking for substrate and active site of PC. Then PBS-

-CHDMS displayed the largest degradation rate. Due to the influence of the solvent effect

the combination for enzyme and substrate kept more stable in chloroform than in water. As a result

the catalytic degradation rate in chloroform was greater than it in water.

关键词

洋葱假单胞菌脂肪酶PBS基共聚物酶促降解溶剂效应分子模拟

Keywords

Pseudomonas cepacia lipasePBS based copolymersEnzymatic degradationSolvent effectMolecular simulation

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