Receptor-based QSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-aryl benzimidazol-2-ones derivatives as progesterone receptor inhibitors

NWIPB OpenIR

	Receptor-based QSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-aryl benzimidazol-2-ones derivatives as progesterone receptor inhibitors
	Wang, J. H. ; Hou, Q. Q. ; Tang, K. ; Cheng, X. L. ; Dong, L. H. ; Liu, Y. J. ; Liu, C. B.
	2011
发表期刊	SAR AND QSAR IN ENVIRONMENTAL RESEARCH ; 王金虎;侯倩倩;唐珂;程学礼;董丽花;刘永军;刘成卜.Receptor-based QSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-aryl benzimidazol-2-ones derivatives as progesterone receptor inhibitors,Sar and Qsar in Environmental Research,2011,22(7):775-799
摘要	Receptor-based comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of 54 progesterone receptor (PR) inhibitors. The established CoMFA model from the training set gives statistically significant results with the cross-validated q2 of 0.534 and non-cross-validated r2 ncv of 0.947. The best CoMSIA model was derived by the combination of steric field and hydrophobic field with a q2 of 0.615 and r2 ncv of 0.954. A test set of 18 compounds was used to validate the predictive ability of the two models. The predicted correlation coefficients r2 pred are 0.681 and 0.677 for CoMFA and CoMSIA models, respectively. Based on the CoMFA maps, the key structural characters of progesterone receptor inhibitors are identified. Moreover, the binding modes of oxindoles and benzimidazol-2-ones are also given by the quantum mechanical/molecular mechanical (QM/MM) calculations. This may provide useful information for drug design.; Receptor-based comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of 54 progesterone receptor (PR) inhibitors. The established CoMFA model from the training set gives statistically significant results with the cross-validated q(2) of 0.534 and non-cross-validated r(ncv)(2) of 0.947. The best CoMSIA model was derived by the combination of steric field and hydrophobic field with a q(2) of 0.615 and r(ncv)(2) of 0.954. A test set of 18 compounds was used to validate the predictive ability of the two models. The predicted correlation coefficients r(pred)(2) are 0.681 and 0.677 for CoMFA and CoMSIA models, respectively. Based on the CoMFA maps, the key structural characters of progesterone receptor inhibitors are identified. Moreover, the binding modes of oxindoles and benzimidazol-2-ones are also given by the quantum mechanical/molecular mechanical (QM/MM) calculations. This may provide useful information for drug design.
文献类型	期刊论文
条目标识符	http://210.75.249.4/handle/363003/36054
专题	中国科学院西北高原生物研究所
推荐引用方式 GB/T 7714	Wang, J. H.,Hou, Q. Q.,Tang, K.,et al. Receptor-based QSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-aryl benzimidazol-2-ones derivatives as progesterone receptor inhibitors[J]. SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 王金虎;侯倩倩;唐珂;程学礼;董丽花;刘永军;刘成卜.Receptor-based QSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-aryl benzimidazol-2-ones derivatives as progesterone receptor inhibitors,Sar and Qsar in Environmental Research,2011,22(7):775-799,2011.
APA	Wang, J. H..,Hou, Q. Q..,Tang, K..,Cheng, X. L..,Dong, L. H..,...&Liu, C. B..(2011).Receptor-based QSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-aryl benzimidazol-2-ones derivatives as progesterone receptor inhibitors.SAR AND QSAR IN ENVIRONMENTAL RESEARCH.
MLA	Wang, J. H.,et al."Receptor-based QSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-aryl benzimidazol-2-ones derivatives as progesterone receptor inhibitors".SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2011).