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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 8
BKCSDE 34(8)
August 20, 2013 

3D-QSAR and Molecular Docking Studies on Benzotriazoles as Antiproliferative Agents and Histone Deacetylase Inhibitors
Xiaolin Li, Jie Fu*, Wei Shi, Yin Luo, Xiaowei Zhang, Hailiang Zhu, Hongxia Yu*
Antiproliferative, Benzotriazole, 3D-QSAR, Molecular docking
Benzotriazole is an important synthetic auxiliary for potential clinical applications. A series of benzotriazoles as potential antiproliferative agents by inhibiting histone deacetylase (HDAC) were recently reported. Threedimensional quantitative structure-activity relationship (3D-QSAR), including comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), were performed to elucidate the 3D structural features required for the antiproliferative activity. The results of both ligand-based CoMFA model (q2 = 0.647, r2 = 0.968, r2 pred = 0.687) and CoMSIA model (q2 = 0.685, r2 = 0.928, r2 pred = 0.555) demonstrated the highly statistical significance and good predictive ability. The results generated from CoMFA and CoMSIA provided important information about the structural characteristics influence inhibitory potency. In addition, docking analysis was applied to clarify the binding modes between the ligands and the receptor HDAC. The information obtained from this study could provide some instructions for the further development of potent antiproliferative agents and HDAC inhibitors.
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