The three dimensional Quantitative Structure Activity Relationships (3D-QSAR) and docking studies of curcumin derivatives as androgen receptor antagonists. 2012

Guanhong Xu, and Yanyan Chu, and Nan Jiang, and Jing Yang, and Fei Li
School of Pharmacy, Nanjing Medical University, Nanjing 210029, China.

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.

UI MeSH Term Description Entries
D008297 Male Males
D011471 Prostatic Neoplasms Tumors or cancer of the PROSTATE. Cancer of Prostate,Prostate Cancer,Cancer of the Prostate,Neoplasms, Prostate,Neoplasms, Prostatic,Prostate Neoplasms,Prostatic Cancer,Cancer, Prostate,Cancer, Prostatic,Cancers, Prostate,Cancers, Prostatic,Neoplasm, Prostate,Neoplasm, Prostatic,Prostate Cancers,Prostate Neoplasm,Prostatic Cancers,Prostatic Neoplasm
D003474 Curcumin A yellow-orange dye obtained from tumeric, the powdered root of CURCUMA longa. It is used in the preparation of curcuma paper and the detection of boron. Curcumin appears to possess a spectrum of pharmacological properties, due primarily to its inhibitory effects on metabolic enzymes. 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (E,E)-,Curcumin Phytosome,Diferuloylmethane,Mervia,Turmeric Yellow,Phytosome, Curcumin,Yellow, Turmeric
D006801 Humans Members of the species Homo sapiens. Homo sapiens,Man (Taxonomy),Human,Man, Modern,Modern Man
D000970 Antineoplastic Agents Substances that inhibit or prevent the proliferation of NEOPLASMS. Anticancer Agent,Antineoplastic,Antineoplastic Agent,Antineoplastic Drug,Antitumor Agent,Antitumor Drug,Cancer Chemotherapy Agent,Cancer Chemotherapy Drug,Anticancer Agents,Antineoplastic Drugs,Antineoplastics,Antitumor Agents,Antitumor Drugs,Cancer Chemotherapy Agents,Cancer Chemotherapy Drugs,Chemotherapeutic Anticancer Agents,Chemotherapeutic Anticancer Drug,Agent, Anticancer,Agent, Antineoplastic,Agent, Antitumor,Agent, Cancer Chemotherapy,Agents, Anticancer,Agents, Antineoplastic,Agents, Antitumor,Agents, Cancer Chemotherapy,Agents, Chemotherapeutic Anticancer,Chemotherapy Agent, Cancer,Chemotherapy Agents, Cancer,Chemotherapy Drug, Cancer,Chemotherapy Drugs, Cancer,Drug, Antineoplastic,Drug, Antitumor,Drug, Cancer Chemotherapy,Drug, Chemotherapeutic Anticancer,Drugs, Antineoplastic,Drugs, Antitumor,Drugs, Cancer Chemotherapy
D001665 Binding Sites The parts of a macromolecule that directly participate in its specific combination with another molecule. Combining Site,Binding Site,Combining Sites,Site, Binding,Site, Combining,Sites, Binding,Sites, Combining
D015195 Drug Design The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and also on information cataloged on analogous molecules. Drug design is generally computer-assisted molecular modeling and does not include PHARMACOKINETICS, dosage analysis, or drug administration analysis. Computer-Aided Drug Design,Computerized Drug Design,Drug Modeling,Pharmaceutical Design,Computer Aided Drug Design,Computer-Aided Drug Designs,Computerized Drug Designs,Design, Pharmaceutical,Drug Design, Computer-Aided,Drug Design, Computerized,Drug Designs,Drug Modelings,Pharmaceutical Designs
D045744 Cell Line, Tumor A cell line derived from cultured tumor cells. Tumor Cell Line,Cell Lines, Tumor,Line, Tumor Cell,Lines, Tumor Cell,Tumor Cell Lines
D049109 Cell Proliferation All of the processes involved in increasing CELL NUMBER including CELL DIVISION. Cell Growth in Number,Cellular Proliferation,Cell Multiplication,Cell Number Growth,Growth, Cell Number,Multiplication, Cell,Number Growth, Cell,Proliferation, Cell,Proliferation, Cellular
D059002 Androgen Receptor Antagonists Compounds that bind to and inhibit the activation of ANDROGEN RECEPTORS. Androgen Receptor Antagonist,Antagonist, Androgen Receptor,Antagonists, Androgen Receptor,Receptor Antagonist, Androgen,Receptor Antagonists, Androgen

Related Publications

Guanhong Xu, and Yanyan Chu, and Nan Jiang, and Jing Yang, and Fei Li
August 1999, Drug design and discovery,
Guanhong Xu, and Yanyan Chu, and Nan Jiang, and Jing Yang, and Fei Li
July 2006, Journal of medicinal chemistry,
Guanhong Xu, and Yanyan Chu, and Nan Jiang, and Jing Yang, and Fei Li
April 1996, Toxicology and applied pharmacology,
Guanhong Xu, and Yanyan Chu, and Nan Jiang, and Jing Yang, and Fei Li
August 2021, Bioorganic & medicinal chemistry letters,
Guanhong Xu, and Yanyan Chu, and Nan Jiang, and Jing Yang, and Fei Li
June 2003, Bioorganic & medicinal chemistry,
Guanhong Xu, and Yanyan Chu, and Nan Jiang, and Jing Yang, and Fei Li
July 2007, European journal of medicinal chemistry,
Guanhong Xu, and Yanyan Chu, and Nan Jiang, and Jing Yang, and Fei Li
November 2008, Journal of molecular graphics & modelling,
Guanhong Xu, and Yanyan Chu, and Nan Jiang, and Jing Yang, and Fei Li
January 2008, Journal of computational chemistry,
Guanhong Xu, and Yanyan Chu, and Nan Jiang, and Jing Yang, and Fei Li
January 2008, Journal of computer-aided molecular design,
Guanhong Xu, and Yanyan Chu, and Nan Jiang, and Jing Yang, and Fei Li
July 1999, Bioorganic & medicinal chemistry,
Copied contents to your clipboard!