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HIV-1蛋白酶与其抑制剂相互作用的分子动力学研究

Molecular dynamics studies on the interactions of HIV-1 protease with its inhibitor
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摘要 目的:研究抑制剂利托那韦与HIV-1蛋白酶相互作用的分子识别机制。方法:利用HIV-1蛋白酶与利托那韦晶体结构复合物和HIV-1蛋白酶晶体结构进行4 ns的分子动力学模拟。结果:利托那韦对HIV-1蛋白酶骨架运动影响不大,与HIV-1蛋白酶Ile50、Asp128和Asp129形成稳定氢键作用。利托那韦与Asp25、Ala28、Asp29、Gly49、Ile50、Asp124、Asp128、Asp129、Gly148、Ile149、Val181和Ile183总相互作用能均较大。结论:HIV-1蛋白酶通过上述12个残基的非价键作用对利托那韦进行生物识别。 Objective： To investigate the molecular recognition mechanism of HIV-1 protease with inhibitor ritonavir.Methods： A 4 ns molecular dynamics simulation of HIV-1 protease-ritonavir complex and HIV-1 protease were carried out.Results： Ritonavir did not have significant effect on the backbone movement of HIV-1 protease.It could form stable hydrogen bonds with Ile50,Asp128 and Asp129 of HIV-1 protease.Ritonavir could exhibit strong interaction with Asp25,Ala28,Asp29,Gly49,Ile50,Asp124,Asp128,Asp129,Gly148,Ile149,Val181 and Ile183.Conclusion： HIV-1 protease could recognize ritonavir through the above 12 residues＇ non-bonded interactions.
作者 谢宪斌 王润玲 程先超 刘桂友
机构地区 天津医科大学药学院
出处 《天津医科大学学报》 2012年第3期316-319,共4页 Journal of Tianjin Medical University
关键词 HIV-1蛋白酶 抑制剂 分子动力学 HIV-1 protease inhibitor molecular dynamics
分类号 R969.1 [医药卫生—药理学]
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参考文献17

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天津医科大学学报
2012年 第3期

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