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.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
2011
发表期刊SAR AND QSAR IN ENVIRONMENTAL RESEARCH
ISSN1062-936X
卷号22期号:7-8页码:775-799
文章类型Article
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.
关键词Progesterone Receptor Comparative Molecular Field Analysis (Comfa) Comparative Molecular Similarity Indices Analysis (Comsia) Inhibitor Qsar
WOS标题词Science & Technology ; Physical Sciences ; Technology ; Life Sciences & Biomedicine
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研究方向Chemistry ; Computer Science ; Environmental Sciences & Ecology ; Mathematical & Computational Biology ; Toxicology
WOS类目Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications ; Environmental Sciences ; Mathematical & Computational Biology ; Toxicology
WOS记录号WOS:000299561500008
引用统计
被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://210.75.249.4/handle/363003/2180
专题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
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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.
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