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CoMFA and CoMSIA studies on a new series of xanthone derivatives against the oral human epidermoid carcinoma (KB) cancer cell line

Suphavanich, Ketthip and Maitarad, Phornphimon and Hannongbua, Supa and Sudta, Pichit and Suksamrarn, Sunit and Tantirungrotechai, Yuthana and Limtrakul, Jumras (2008) CoMFA and CoMSIA studies on a new series of xanthone derivatives against the oral human epidermoid carcinoma (KB) cancer cell line. Monatsh Chem (2009), 140 (2). pp. 237-280. ISSN 0026-9247 (Print) 1434-4475 (Online)

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Official URL: http://link.springer.de/link/service/journals/0070...

Abstract

A new series of xanthone derivatives against the oral human epidermoid carcinoma (KB) cancer cell line is examined to determine the relationship between the structural properties and the biological activity of these compounds—the 3-D quantitative structure–activity relationship (3D-QSAR)—using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The best CoMFA and CoMSIA models were obtained using the atom-based alignment of 33 compounds, 22 training compounds and 11 tested compounds, and these give desirable statistics; those for the CoMFA standard model were: rcv2= 0.691, r2= 0.998, Spress = 0.178, s = 0.014 and F = 1080.765, while CoMSIA combined steric, electrostatic, hydrophobic and hydrogen-bond acceptor fields: rcv2= 0.600, r2= 0.988,Spress = 0.206, s = 0.034 and F = 284.433. The 3D-QSAR models calculated satisfactory test set activities. The 3D-QSAR contour plots correlated strongly with the experimental data for the binding topology. For this reason, these results would be beneficial for predicting affinities with the compounds of interest, and they are advantageous for guiding the design and synthesis of new and more effective anticancer agents.

Item Type:Article
Uncontrolled Keywords:CoMFA • CoMSIA • Xanthone derivatives •Oral human epidermoid carcinoma (KB) cancer cell line
Subjects:Biomedical Science > Nanotechnology for human health
ID Code:7203
Deposited By:CSMNT
Deposited On:30 Sep 2009 08:41
Last Modified:30 Sep 2009 08:41

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