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
Source PublicationSAR AND QSAR IN ENVIRONMENTAL RESEARCH
ISSN1062-936X
Volume22Issue:7-8Pages:775-799
SubtypeArticle
AbstractReceptor-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.
KeywordProgesterone Receptor Comparative Molecular Field Analysis (Comfa) Comparative Molecular Similarity Indices Analysis (Comsia) Inhibitor Qsar
WOS HeadingsScience & Technology ; Physical Sciences ; Technology ; Life Sciences & Biomedicine
WOS KeywordMOLECULAR SIMILARITY INDEXES ; LIGAND-BASED METHODS ; COMPUTATIONAL-EFFICIENCY ; PARTITION-COEFFICIENTS ; BIOLOGICAL-ACTIVITY ; ZEOLITE STRUCTURE ; ANALYSIS COMSIA ; ANTAGONISTS ; MODULATORS ; POTENT
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Computer Science ; Environmental Sciences & Ecology ; Mathematical & Computational Biology ; Toxicology
WOS SubjectChemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications ; Environmental Sciences ; Mathematical & Computational Biology ; Toxicology
WOS IDWOS:000299561500008
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://210.75.249.4/handle/363003/2180
Collection中国科学院西北高原生物研究所
Affiliation1.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
Recommended Citation
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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