金丝桃素分子结构及其与HIV病毒蛋白酶作用的分子动力学研究  

Studies on Molecular Structure of Hypericin and Its Interactions with HIV-1 Protease by Molecular Modeling

作　　者：曲晓波[1,2] 苏忠民[3] 胡冬华[3,2] 鲍永利[1] 孟祥颖[1] 乌垠[1] 李玉新[1] 

机构地区：[1]东北师范大学细胞与遗传学研究所,长春130024 [2]长春中医药大学新药研发中心,长春130117 [3]东北师范大学化学学院功能材料化学研究所,长春130024

出　　处：《高等学校化学学报》2009年第7期1402-1405,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:30472169;30670220);吉林省科技厅科技攻关项目(批准号:20030905);吉林省科技发展计划重点项目(批准号:20060904)资助

摘　　要：采用用计算化学方法研究金丝桃素分子结构特征,并用分子动力学方法研究其与HIV蛋白酶的相互作用,探讨其可能的抗HIV病毒作用机理.结果表明,金丝桃素分子结构具有刚性特征,与HIV蛋白酶在酶的催化活性位点与ASP-A25 and ASP-B25以氢键作用相结合.Hypericin is a virucidal agent with activity against cancer and a broad range of viruses. However, its pharmacology and mechanism of action are still unclear. This investigation focus on the possible inhibits activity of hypericin on HIV-1 protease（HIV-IP） function and related pathways. Results indicate that hypericin is rigidly held in the catalyst active site of HIV-1P close to the catalyst residues of ASP-A25 and ASP-B25 with hydrogen bond interaction. These results may provide insights for study on antivirus activity of traditional Chinese medicine.

关 键 词：金丝桃素 HIV蛋白酶 分子动力学模拟 分子对接 

分 类 号：O641[理学—物理化学]