高等学校化学学报 ›› 2014, Vol. 35 ›› Issue (12): 2706.doi: 10.7503/cjcu20140722

• 高分子化学 • 上一篇    下一篇

结合分子模拟探讨不同醚键PBS基共聚物的性能与酶催化降解

张敏1(), 荆晶晶1, 李成涛1, 王慧1, 马晓燕2   

  1. 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. 西北工业大学理学院, 西安 710129
  • 收稿日期:2014-08-01 出版日期:2014-12-10 发布日期:2014-10-14
  • 作者简介:联系人简介: 张 敏, 女, 博士, 教授, 主要从事可生物降解高分子材料研究. E-mail:yanjiushi206@163.com
  • 基金资助:
    国家“八六三”计划项目(批准号: 2011AA100503)和高等学校博士学科点专项科研基金(批准号: 20126125110001)资助

Performance of PBS-based Copolymer Containing Different Ether Bond and Its Enzymatic Degradation by Molecular Simulation

ZHANG Min1,*(), JING Jingjing1, LI Chengtao1, WANG Hui1, MA Xiaoyan2   

  1. 1. Key Laboratory of Auxiliary Chemistry and Technology for Chemical Industry, Ministry of Education,Shaanxi University of Science and Technology, Xi’an 710021, China
    2. School of Sciences, Northwestern Polytechnical University, Xi’an 710129, China
  • Received:2014-08-01 Online:2014-12-10 Published:2014-10-14
  • Contact: ZHANG Min E-mail:yanjiushi206@163.com
  • Supported by:
    † Supported by the National High Technology Research and Development Program of China(No.2011AA100503) and the Research Foundation for the Doctoral Program of Higher Education of China(No.20126125110001)

摘要:

以硫二甘醇取代二甘醇, 在聚(丁二酸丁二醇酯)(PBS)分子主链上分别引入硫醚和氧醚基团, 得到聚(丁二酸丁二醇酯-丁二酸硫代二乙二醇酯)[P(BS-co-TDGS)]和聚(丁二酸丁二醇酯-丁二酸二乙二醇酯)[P(BS-co-DEGS)], 通过热重分析(TG)和X射线衍射(XRD)测试比较了二者的结晶性能和热性能. 采用南极假丝酵母脂肪酶N435(CALB)为催化剂, 在水相中研究了P(BS-co-TDGS)和P(BS-co-DEGS)的降解规律及差异性. 采用分子模拟方法研究了共聚物可能存在的聚集态以及N435酶与底物的结合, 模拟结果验证了共聚物P(BS-co-TDGS)的结晶度下降及热稳定性降低的结论. 分子对接模拟结果表明, N435酶与DEGS-DEG单元的结合能更大, 即含有丁二酸硫代二乙二醇酯键型底物P(BS-co-DEGS)与N435酶活性位点的对接更为稳定.

关键词: 可生物降解材料, 共聚作用, 硫醚基团, 酶降解, 分子模拟, 假丝酵母脂肪酶N435, 聚(丁二酸丁二醇酯)

Abstract:

Poly(butylene succinate-co-thiodiglycol succinate)[P(BS-co-TDGS)] and poly(butylene succinate-co-diglycol succinate)[P(BS-co-DEGS)] were synthesized by incorporating thioether group and ether oxygen group to the main chain of poly(butylene succinate)(PBS). Their thermal properties and crystallinity were compared by thermography analysis(TG) and X-ray diffraction(XRD). The degradation and their differences were studied in aqueous media with Candida antarctica lipase N435(CALB) as a catalyst. The possible state of aggregation of copolymers and the combination between N435 lipase and substrate were also studied by molecular simulation. The results verify that the crystallinity and thermal stability of P(BS-co-TDGS) decrease. In addition, molecular docking simulation results show that the binding energy of N435 enzyme and diethylene glyol succinic-diethylene glyol(DEGS-DEG) was larger. That is, the docking of substrate P(BS-co-DEGS) containing ester bond such as thiodiglycol succinate with the active site of N435 lipase was more stable.

Key words: Biodegradable material, Copolymerization, Thioether group, Enzymatic degradation, Molecular simulation, Candida antarctica lipase N435, Poly(butylene succinate)

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