title: 3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking.
abstract: Combretastatin A-4 (CA-4), its analogues and their excellent antitumoral and antivascular activities, have attracted considerable interest of medicinal chemists. In this article, a docking simulation was used to identify molecules having the same binding mode as the lead compound, and 3D-QSAR models had been built by using CoMFA based on docking. As a result, these studies indicated that the QSAR models were statistically significant with high predictabilities (CoMFA model, q2 = 0.786, r2 = 0.988). Our models may offer help to better comprehend the structure-activity relationships for this class of compounds and also facilitate the design of novel inhibitors with good chemical diversity.
authors.affiliation: Department of Pharmacy, General Hospital of Beijing Military Command. Nanmencang No.5, Dongcheng District, Beijing 100700, China.
authors.forename: Yinghua
authors.initials: Y
authors.lastname: Jin
authors.affiliation: Department of Pharmacy, General Hospital of Beijing Military Command. Nanmencang No.5, Dongcheng District, Beijing 100700, China.
authors.forename: Ping
authors.initials: P
authors.lastname: Qi
authors.affiliation: School of Pharmaceutical Engineering, Shenyang Pharmaceutical University. No.103, Wenhua Road, Shenhe District, Shenyang 110016, Liaoning, China.
authors.forename: Zhiwei
authors.initials: Z
authors.lastname: Wang
authors.affiliation: School of Pharmaceutical Engineering, Shenyang Pharmaceutical University. No.103, Wenhua Road, Shenhe District, Shenyang 110016, Liaoning, China.
authors.forename: Qirong
authors.initials: Q
authors.lastname: Shen
authors.affiliation: School of Pharmaceutical Engineering, Shenyang Pharmaceutical University. No.103, Wenhua Road, Shenhe District, Shenyang 110016, Liaoning, China.
authors.forename: Jian
authors.initials: J
authors.lastname: Wang
authors.affiliation: School of Pharmaceutical Engineering, Shenyang Pharmaceutical University. No.103, Wenhua Road, Shenhe District, Shenyang 110016, Liaoning, China. zhangweige2000@sina.com.
authors.forename: Weige
authors.initials: W
authors.lastname: Zhang
authors.affiliation: School of Pharmaceutical Engineering, Shenyang Pharmaceutical University. No.103, Wenhua Road, Shenhe District, Shenyang 110016, Liaoning, China. hongruisong@163.com.
authors.forename: Hongrui
authors.initials: H
authors.lastname: Song
mesh_terms: D000596:Amino Acids / Q000737:chemistry; D020134:Catalytic Domain; D003078:Colchicine / Q000737:chemistry / Q000378:metabolism; D062105:Molecular Docking Simulation; D011355:Prodrugs / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D013267:Stilbenes / Q000737:chemistry* / Q000378:metabolism*; D014404:Tubulin / Q000737:chemistry / Q000378:metabolism
chemical_list: D000596:Amino Acids; D011355:Prodrugs; D013267:Stilbenes; D014404:Tubulin; C058728:fosbretabulin; D003078:Colchicine