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学科主题: 药学其他学科
题名: Computational studies on drug-drug interactions and drug-metabolism enzyme interactions
作者: Ma H(马红) ;  Fu T(付婷) ;  Li GH(李国辉)
会议文集: Program
会议名称: The 4TH Asia-Pacific Regional Meeting of ISSX on Bridging Drug Research to Regulatory Approval
会议日期: 2010-4-22
出版日期: 2011
会议地点: 台南
其他题名: 药物相互作用和药物与代谢酶相互作用的计算机研究
通讯作者: 李国辉
出版者: 待补充
出版地: 待补充
合作性质: 墙报
部门归属: 1106
主办者: 台湾成功大学
摘要: Molecular mechanism of drug-drug interactions and drug-P450 family enzyme interactions are very important for understanding drug metabolism and toxicity, and also guiding drug discovery. The first step for drug-drug interactions and drug-enzyme interactions before their metabolization is the process of drug binding to the metabolism enzyme. This process involves multi-drug binding[1]. Many computational studies have been done to discover different drugs binding to the enzymes but with only one drug molecule involved in the simulation[2, 3]. As lots of experiments have shown that several same and/or different types of drug molecules could bind to the enzyme simultaneously[4, 5]. How does this process happen at atomistic level? Is there time sequencing for different drug molecules binding or not? What is the dynamics behavior of enzyme upon multi-drug binding? Is it different for the enzyme to bind single drug and multi-drug molecules? To uncover these questions, we will adapt two strategies. Firstly, simulated annealing techniques will be used to find the possible initial binding complex structures, and then molecular dynamics will be adapted to relax and finely tune the relative position and orientation of these drug molecules in the binding pocket of enzyme. This two-step modeling procedure will be done many thousands times to find \"good\" binding pose; Second strategy is that multi-copy of drug molecules are included in the molecular dynamics simulation, but the interaction between drug molecules are not calculated at first step, only the interaction involving drug-enzyme and enzyme itself will be computed, at second step the final pose from 1st step will be submitted to the normal molecular dynamics simulation with all the interaction included. Several marketed drugs[6] and p450-3A4 will be selected and tested.
英文摘要: Molecular mechanism of drug-drug interactions and drug-P450 family enzyme interactions are very important for understanding drug metabolism and toxicity, and also guiding drug discovery. The first step for drug-drug interactions and drug-enzyme interactions before their metabolization is the process of drug binding to the metabolism enzyme. This process involves multi-drug binding[1]. Many computational studies have been done to discover different drugs binding to the enzymes but with only one drug molecule involved in the simulation[2, 3]. As lots of experiments have shown that several same and/or different types of drug molecules could bind to the enzyme simultaneously[4, 5]. How does this process happen at atomistic level? Is there time sequencing for different drug molecules binding or not? What is the dynamics behavior of enzyme upon multi-drug binding? Is it different for the enzyme to bind single drug and multi-drug molecules? To uncover these questions, we will adapt two strategies. Firstly, simulated annealing techniques will be used to find the possible initial binding complex structures, and then molecular dynamics will be adapted to relax and finely tune the relative position and orientation of these drug molecules in the binding pocket of enzyme. This two-step modeling procedure will be done many thousands times to find \"good\" binding pose; Second strategy is that multi-copy of drug molecules are included in the molecular dynamics simulation, but the interaction between drug molecules are not calculated at first step, only the interaction involving drug-enzyme and enzyme itself will be computed, at second step the final pose from 1st step will be submitted to the normal molecular dynamics simulation with all the interaction included. Several marketed drugs[6] and p450-3A4 will be selected and tested.
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115951
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Ma H,Fu T,Li GH. Computational studies on drug-drug interactions and drug-metabolism enzyme interactions[C]. 见:The 4TH Asia-Pacific Regional Meeting of ISSX on Bridging Drug Research to Regulatory Approval. 台南. 2010-4-22.
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