期刊
JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION
卷 32, 期 4, 页码 214-224出版社
INFORMA HEALTHCARE
DOI: 10.3109/10799893.2012.693087
关键词
Poly (ADP-ribose) polymerase-1 (PARP-1); DNA damage signaling; 3D-QSAR (3 dimensional-quantitative structure activity relationship); CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis); Quinazolinone; Phthalazinone
资金
- Council of Scientific and Industrial Research [01/(2436)/10/EMR-II]
- Department of Science and Technology, New Delhi, India
- University Grants Commission, New Delhi, India
- Department of chemistry, Nizam College, Hyderabad, India
Poly (ADP-ribose) polymerase-1 (PARP-1) operates in a DNA damage signaling network. Molecular docking and three dimensional-quantitative structure activity relationship (3D-QSAR) studies were performed on human PARP-1 inhibitors. Docked conformation obtained for each molecule was used as such for 3D-QSAR analysis. Molecules were divided into a training set and a test set randomly in four different ways, partial least square analysis was performed to obtain QSAR models using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Derived models showed good statistical reliability that is evident from their r(2), q(loo)(2) and r(pred) (2)values. To obtain a consensus for predictive ability from all the models, average regression coefficient r(avg)(2) was calculated. CoMFA and CoMSIA models showed a value of 0.930 and 0.936, respectively. Information obtained from the best 3D-QSAR model was applied for optimization of lead molecule and design of novel potential inhibitors.
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