3D-QSAR and Molecular Docking Studies on Design Anti-prostate Cancer Curcumin Analogues

摘要: Background Prostate cancer is one of the most common tumors in world and fifth leading cause male death. Although treatment localized androgen-dependent prostate has been successful, efficacy androgen-independent metastatic disease limited. Curcumin, a natural product, found to inhibit proliferation cells. Objective To design curcumin analogs with higher biological activity lower toxicity side effects for cancer. Methods In this study, three dimensional-quantitative structure relationship (3DQSAR) molecular docking studies were performed on 34 as anti-prostate compounds. We introduced OSIRIS Property Explorer predict drug-related properties newly designed Results The optimum CoMSIA model exhibited statistically significant results: cross-validated correlation coefficient q2 0.540 non-cross-validated R2 value 0.984. external predictive Rext 2 0.792. information structure-activity can be obtained from contour maps. addition, study compounds 3ZK6 protein target revealed important interactions between active amino acids. Conclusion Compound 28i may new type drug more promising development.