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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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cdk5与喹啉酮类抑制剂相互作用的分子模拟研究
, PP. 56-60
Keywords: 喹啉酮类抑制剂,细胞色素依赖蛋白激酶-5,分子动力学模拟,结合自由能
Abstract:
本文采用分子对接、分子动力学模拟(md)和结合自由能计算等方法研究了3种喹啉酮类抑制剂与cdk5的相互作用,并且分析和讨论了药物与其周围残基之间的氢键和疏水作用.模拟结果还表明m1和m2与cdk5的结合模式很相似,但残基分解分析表明残基ile10对于区分m1和m2之间不同的生物活性起到关键的作用.然而,m3的结合模式与m1或m2相比却有一些不同,其中它与残基asn144之间的静电作用在结合过程中起到了关键的作用.本文的工作对于以后设计新型的有较高选择性的cdk5抑制剂具有一定的指导意义.
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