Publication: CoMFA and CoMSIA studies on a new series of xanthone derivatives against the oral human epidermoid carcinoma (KB) cancer cell line
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Issued Date
2009
Resource Type
File Type
application/pdf
ISSN
269247
Other identifier(s)
2-s2.0-60849093739
Rights Holder(s)
มหาวิทยาลัยศรีนครินทรวิโรฒ
Bibliographic Citation
Monatshefte fur Chemie. Vol 140, No.3 (2009), p.273-280
Suggested Citation
Suphavanich K., Maitarad P., Hannongbua S., Sudta P., Suksamrarn S., Tantirungrotechai Y., Limtrakul J. CoMFA and CoMSIA studies on a new series of xanthone derivatives against the oral human epidermoid carcinoma (KB) cancer cell line. Monatshefte fur Chemie. Vol 140, No.3 (2009), p.273-280. doi:10.1007/s00706-008-0014-5 Retrieved from: https://hdl.handle.net/20.500.14740/7619
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: r cv 2 = 0.691, r 2 = 0.998, S press = 0.178, s = 0.014 and F = 1080.765, while CoMSIA combined steric, electrostatic, hydrophobic and hydrogen-bond acceptor fields: r cv 2 = 0.600, r 2 = 0.988, S press = 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. © 2008 Springer-Verlag.