title: The three dimensional Quantitative Structure Activity Relationships (3D-QSAR) and docking studies of curcumin derivatives as androgen receptor antagonists.
abstract: Androgen receptor antagonists have been proved to be effective anti-prostate cancer agents. 3D-QSAR and Molecular docking methods were performed on curcumin derivatives as androgen receptor antagonists. The bioactive conformation was explored by docking the potent compound 29 into the binding site of AR. The constructed Comparative Molecular Field Analysis (CoMFA) and Comparative Similarity Indices Analysis (CoMSIA) models produced statistically significant results with the cross-validated correlation coefficients q(2) of 0.658 and 0.567, non-cross-validated correlation coefficients r(2) of 0.988 and 0.978, and predicted correction coefficients r(2) (pred) of 0.715 and 0.793, respectively. These results ensure the CoMFA and CoMSIA models as a tool to guide the design of novel potent AR antagonists. A set of 30 new analogs were proposed by utilizing the results revealed in the present study, and were predicted with potential activities in the developed models.
authors: School of Pharmacy, Nanjing Medical University, Nanjing 210029, China.
authors: Guanhong
authors: G
authors: Xu
authors: School of Pharmacy, Nanjing Medical University, Nanjing 210029, China.
authors: Yanyan
authors: Y
authors: Chu
authors: School of Pharmacy, Nanjing Medical University, Nanjing 210029, China.
authors: Nan
authors: N
authors: Jiang
authors: School of Pharmacy, Nanjing Medical University, Nanjing 210029, China.|School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
authors: Jing
authors: J
authors: Yang
authors: School of Pharmacy, Nanjing Medical University, Nanjing 210029, China.
authors: Fei
authors: F
authors: Li
mesh_terms: D059002:Androgen Receptor Antagonists / Q000737:chemistry* / Q000494:pharmacology*; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D001665:Binding Sites; D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects; D003474:Curcumin / Q000031:analogs & derivatives* / Q000494:pharmacology*; D015195:Drug Design; D006801:Humans; D008297:Male; D062105:Molecular Docking Simulation; D011471:Prostatic Neoplasms / Q000473:pathology; D021281:Quantitative Structure-Activity Relationship
chemical_list: D059002:Androgen Receptor Antagonists; D000970:Antineoplastic Agents; D003474:Curcumin