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

	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.1; Hou, Q. Q.1; Tang, K.1; Cheng, X. L.1; Dong, L. H.2; Liu, Y. J.1,2; Liu, C. B.1
刊名	sar and qsar in environmental research
	2011
卷号	22 期号:7-8 页码:775-799
关键词	progesterone receptor comparative molecular field analysis (CoMFA) comparative molecular similarity indices analysis (CoMSIA) inhibitor QSAR
ISSN号	1062-936x
中文摘要	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.
英文摘要	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 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.
WOS标题词	science & technology ; physical sciences ; technology ; life sciences & biomedicine
类目[WOS]	chemistry, multidisciplinary ; computer science, interdisciplinary applications ; environmental sciences ; mathematical & computational biology ; toxicology
研究领域[WOS]	chemistry ; computer science ; environmental sciences & ecology ; mathematical & computational biology ; toxicology
关键词[WOS]	molecular similarity indexes ; ligand-based methods ; computational-efficiency ; partition-coefficients ; biological-activity ; zeolite structure ; analysis comsia ; antagonists ; modulators ; potent
收录类别	SCI
语种	英语
WOS记录号	WOS:000299561500008
公开日期	2011-12-14
内容类型	期刊论文
源URL	[http://ir.nwipb.ac.cn//handle/363003/2180]
专题	西北高原生物研究所_中国科学院西北高原生物研究所
作者单位	1.Shandong Univ, Key Lab Colloid & Interface Chem, Minist Educ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China 2.Chinese Acad Sci, NW Inst Plateau Biol, Xining, Qinghai, Peoples R China
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,2011,22(7-8):775-799.
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,22(7-8),775-799.
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 22.7-8(2011):775-799.