高等学校化学学报

高等学校化学学报 ›› 2012, Vol. 33 ›› Issue (08): 1794.doi: 10.3969/j.issn.0251-0790.2012.08.029

• 物理化学 • 上一篇    下一篇

苯并噁嗪酮衍生物对HIV-1逆转录酶抑制活性的QSAR研究极化连续介质模型(PCM)法的应用

夏坚, 李江波   

  1. 上海交通大学化学化工学院, 上海 200240
  • 收稿日期:2011-11-30 出版日期:2012-08-10 发布日期:2012-08-10
  • 通讯作者: 李江波, 男, 博士, 副教授, 主要从事分子设计与模拟研究. E-mail: jiangboli@sjtu.edu.cn E-mail:jiangboli@sjtu.edu.cn

QSAR Studies of HIV-1 Reverse Transcriptase Inhibitory Activity of Benzoxazine Derivatives with Method of Polarizable Continuum Model

XIA Jian, LI Jiang-Bo   

  1. School of Chemistry and Chemical Engineering, Shanghai Jiaotong University, Shanghai 200240, China
  • Received:2011-11-30 Online:2012-08-10 Published:2012-08-10

PDF (PC)

被引次数

14

摘要：

采用极化连续介质模型(PCM)法, 计算了19个苯并噁嗪酮衍生物的量子化学参数. 在此基础上, 结合传统理化参数, 建立了相关系数较高(r=0.976)、 标准偏差较小(s=0.111)的回归方程; 采用留一法获得交叉验证的相关系数平方(Q2)为0.914. 对所得到的模型进行了合理的解释, 研究结果对设计更有效的苯并噁嗪酮类抗人类免疫缺陷病毒(HIV)药物具有一定的指导意义.

关键词: 苯并噁嗪酮衍生物, 定量构效关系, 溶剂效应, 抗人类免疫缺陷病毒, 偏最小二乘法

Abstract:

In order to find better anti-human immunodeficiency virus (HIV) drugs, quantum chemical para-meters of nineteen benzoxazine derivatives were calculated using polarizable continuum model (PCM) method. An excellent partial least square (PLS) regression equation (r=0.976,s=0.111) was established. The squared cross-validation correlation coefficient(Q2=0.914) was obtained using the leave-one-out method. The results are useful for designing more effective anti-HIV drugs.

Key words: Benzoxazine derivative, Quantitative structure activity relationship, Solvent effect, Anti-human immunodeficiency virus(HIV), Partial least square

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