Department of Chemistry, Lanzhou University, Lanzhou, Gansu 730000,China.Title:3D-QSAR and Molecular Docking Studies on Design Anti-Prostate Cancer Curcumin AnaloguesĪuthor(s): Xi Meng, Lianhua Cui, Fucheng Song, Mingyuan Luan, Junjie Ji, Hongzong Si*, Yunbo Duan and Honglin Zhai Keywords: QSAR, CoMSIA, molecular docking, curcumin analogs, drug design, prostate cancer. In addition, the molecular docking study of the compoundsįor 3ZK6 as the protein target revealed important interactions between active compoundsĬonclusion: Compound 28i may be a new type of anti-prostate cancer drug with higher biological The information of structure-activity relationship can be Results: The optimum CoMSIA model exhibited statistically significant results: the cross-validatedĬorrelation coefficient q2 is 0.540 and non-cross-validated R2 value is 0.984. We introduced OSIRIS Property Explorer to predict drug-related properties of Methods: In this study, the three dimensional-quantitative structure activity relationship (3DQSAR)Īnd molecular docking studies were performed on 34 curcumin analogs as anti-prostateĬancer compounds. Meng Xi ,Cui Lianhua ,Song Fucheng ,Luan Mingyuan ,Ji Junjie ,Si Hongzong ,Duan Yunbo ,Zhai Honglin, 3D-QSAR and Molecular Docking Studies on Design Anti-Prostate Cancer Curcumin Analogues, Current Computer-Aided Drug Design 2020 16(3). Objective: To design curcumin analogs with higher biological activity and lower toxicity and sideĮffects for the treatment of prostate cancer. Prostate cancer has been successful, the efficacy of androgen-independent metastatic disease is limited.Ĭurcumin, a natural product, has been found to inhibit the proliferation of prostate cancer Although the treatment of localized androgen-dependent Background: Prostate cancer is one of the most common tumors in the world and theįifth leading cause of male cancer death.
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