高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (7): 1402.

• 研究论文 • 上一篇    下一篇

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

曲晓波1,3, 苏忠民2, 胡冬华2,3, 鲍永利1, 孟祥颖1, 乌垠1, 李玉新1   

  1. 1. 东北师范大学细胞与遗传学研究所, 长春 130024;
    2. 东北师范大学化学学院功能材料化学研究所, 长春 130024;
    3. 长春中医药大学新药研发中心, 长春 130117
  • 收稿日期:2008-04-23 出版日期:2009-07-10 发布日期:2009-07-10
  • 通讯作者: 李玉新, 男, 教授, 博士生导师, 主要从事基因工程制药和天然药物研究. E-mail: nenucc@sina.com
  • 基金资助:

    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)和吉林省科技发展计划重点项目(批准号: 20060904)资助.

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

QU Xiao-Bo1,3, SU Zhong-Min2, HU Dong-Hua2,3, BAO Yong-Li1, MENG Xiang-Ying1, WU Yin1, LI Yu-Xin1*   

  1. 1. Institute of Genetics and Cytology, Northeast Normal University, Changchun 130024, China;
    2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
    3. Centre of Research and Development of New Drug, Changchun University of Traditional Chinese Medicine, Changchun 130117, China
  • Received:2008-04-23 Online:2009-07-10 Published:2009-07-10
  • Contact: LI Yu-Xin. E-mail: nenucc@sina.com
  • Supported by:

    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)和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.

关键词: 金丝桃素; HIV蛋白酶; 分子动力学模拟; 分子对接

Abstract:

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.

Key words: Hypericin; HIV-1 Protease; Molecular dynamics simulation; Molecular docking

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