高等学校化学学报2012，Vol.33Issue(8)：1794-1798,5.DOI:10.3969/j.issn.0251-0790.2012.08.029
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
QSAR Studies of HIV-1 Reverse Transcriptase Inhibitory Activity of Benzoxazine Derivatives with Method of Polarizable Continuum Model
夏坚 1李江波1
作者信息
- 1. 上海交通大学化学化工学院,上海200240
- 折叠
摘要
Abstract
In order to find better anti-human immunodeficiency virus(HIY) drugs, quantum chemical parameters of nineteen benzoxazine derivatives were calculated using polarizable continuum model (PCM) method. An excellent partial least square (PLS) regression equation (r=0.976, 5=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.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Key words
Benzoxazine derivative/ Quantitative structure activity relationship/ Solvent effect/ Anti-human immunodeficiency virus (HIV) / Partial least square分类
化学化工引用本文复制引用
夏坚,李江波..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[J].高等学校化学学报,2012,33(8):1794-1798,5.
