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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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结合分子模拟探讨共聚酯PBSH在不同溶剂中的PC脂肪酶催化降解
DOI: 10.11777/j.issn1000-3304.2015.14183, PP. 173-180
Keywords: 酶催化降解,降解产物,PBSH,分子动力学,分子对接
Abstract:
采用固定化洋葱假单胞菌(PC)脂肪酶为催化剂,研究了在氯仿和四氢呋喃(THF)中不同摩尔比的聚(丁二酸丁二醇-co-丁二酸己二醇酯)(PBSH)的酶促降解规律及其差异性.通过PBSH降解前后的相对分子质量变化、降解产物的MALDI-TOF-MS分析研究了共聚酯降解规律,并以分子动力学(MD)及分子对接模拟分别研究了PC酶的溶剂效应及酶与底物的结合机制.研究结果表明,PC酶在2种溶剂中均可催化PBSH降解,但在氯仿中酶的活性较大,PBSH降解率大.分子动力学模拟数据表明,在THF中,PC酶整体氨基酸残基的涨落比氯仿中大,且THF会进入酶活性口袋中与催化残基Ser87结合,破坏了催化残基Ser87和His286之间的相互作用.分子对接结果分析发现,含丁二酸己二醇酯(HS)单元底物与PC酶活性位点的对接比含丁二酸丁二醇酯(BS)单元的更为稳定.
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