CALB与不同PBS基共聚酯P(BS-co-PeD)、P(BS-co-GA)的相互作用研究  

Study on the interaction between CALB and different PBS-based copolyesters P(BS-co-PeD)and P(BS-co-GA)

作　　者：张敏[1,2] 马晓宁 李成涛[2] 赵冬 ZHANG Min;MA Xiao-ning;LI Cheng-tao;ZHAO Dong(Key Laboratory of Auxiliary Chemistry ＆ Technology for Chemical Industry, Ministry of Education, Shaanxi University of Science ＆ Technology, Xi＇an 710021, China;School of Enviromental Science and Engineering, Shaanxi University of Science ＆ Technology, Xi＇an 710021, China)

机构地区：[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,陕西西安710021 [2]陕西科技大学环境科学与工程学院,陕西西安710021

出　　处：《陕西科技大学学报》2018年第3期86-90,97,共6页Journal of Shaanxi University of Science & Technology

基　　金：国家自然科学基金项目(21144008);教育部高等学校博士学科点专项科研基金项目(20126125110001)

摘　　要：以南极假丝酵母脂肪酶B(Candida antarctica lipase B,CALB)为酶催化剂,在水相体系中研究了自主合成的聚(丁二酸丁二醇-co-丁二酸戊二醇酯)(PBS-co-PeD)和聚(丁二酸丁二醇-co-戊二酸丁二醇酯)(PBS-co-GA)的降解性能的差异.酶降解实验表明,(PBS-co-GA)具有较优的降解性能,结合分子动力学模拟和分子对接模拟,探讨了脂肪酶对底物的容纳性以及结合自由能.分子模拟结果表明,BGAB-CALB氨基酸残基(140~148)处的RMSD值9.6明显高于PeDSPeD-CALB体系的7.3,结合自由能大小为BGAB-CALB>PeDSPeD-CALB>BSB-CALB,表明CALB均可有效催化两种共聚酯,且对(PBS-co-GA)具有更好的催化活性,与酶降解实验结论一致,说明分子模拟可有效辅助证明基础实验.In the aqueous system,Candida antarcticalipase B was used as the enzyme catalyst to study the degradability of poly（butylene succinate-co-pentanediol succinate）P（BS-coPeD）and poly（butylene succinate-co-butylene glutaric acid）（PBS-co-GA）.Enzyme degradation experiments showed that（PBS-co-GA）had better degradation performance,the compatibility of lipase with substrate and the binding free energy were discussed by molecular dynamics（MD）simulation and molecular docking simulation.According to the molecular simulation,the RMSD of BGAB-CALB amino acid residues（140-148）is 9.6A^°,which is significantly higher than that of PebSPeD-CALB system 7.3A^°,and the binding free energy order is BGAB-CALB〉PeDSPeD-CALB〉BSB-CALB,indicating that CALB can catalyze both copolyesters,but have better catalytic activity for（PBS-co-GA）,consistent with the experimental results of enzyme degradation,indicating that molecular simulation can effectively support the basic experiment.

关 键 词：聚丁二酸丁二醇酯 南极假丝酵母脂肪酶B 相互作用 分子模拟 

分 类 号：O631[理学—高分子化学]