3D-QSAR and Molecular Docking Studies on Benzotriazoles as Antiproliferative Agents and Histone Deacetylase Inhibitors 


Vol. 34,  No. 8, pp. 2387-2393, Aug.  2013
10.5012/bkcs.2013.34.8.2387


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  Abstract

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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  Cite this article

[IEEE Style]

X. Li, J. Fu, W. Shi, Y. Luo, X. Zhang, H. Zhu, H. Yu, "3D-QSAR and Molecular Docking Studies on Benzotriazoles as Antiproliferative Agents and Histone Deacetylase Inhibitors," Bulletin of the Korean Chemical Society, vol. 34, no. 8, pp. 2387-2393, 2013. DOI: 10.5012/bkcs.2013.34.8.2387.

[ACM Style]

Xiaolin Li, Jie Fu, Wei Shi, Yin Luo, Xiaowei Zhang, Hailiang Zhu, and Hongxia Yu. 2013. 3D-QSAR and Molecular Docking Studies on Benzotriazoles as Antiproliferative Agents and Histone Deacetylase Inhibitors. Bulletin of the Korean Chemical Society, 34, 8, (2013), 2387-2393. DOI: 10.5012/bkcs.2013.34.8.2387.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949