Topoisomerase l lnhibitory Activity and 3D QSAR Studies of Chromone Derivatives

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Research Article: Topoisomerase l lnhibitory Activity and 3D QSAR Studies of Chromone Derivatives
Author: Chirattikan Maicheen, Narumol Phosrithong, Jiraphun Jittikoon and Jiraporn Ungwitayatorn
Email: narumol.pho@siam.edu
Department/Faculty Faculty of Pharmacy,  Siam University, Bangkok 10160
Published: Chiang Mai Journal Science 2018, 45(2), 1073-1086

Citation

Maicheen C. , Phosrithong N. , Jittikoon J. and Ungwitayatorn J. (2018). Topoisomerase l lnhibitory Activity and 3D QSAR Studies of Chromone Derivatives. Chiang Mai Journal Science, 45(2), 1073-1086.


ABSTRACT

Topoisomerase I (Top I) is the molecular target for a diverse set of anticancer agents.  This study was a continuation of previous work examining the Top I inhibitory activity of a series of chromone derivatives.  Nine chromones were evaluated using eukaryotic DNA TOP I drug screening kit. The most potent inhibitor, chromone 20 showed greater inhibitory activity (IC50 = 0.83 mM) than the previously reported chromone compounds as well as the known Top I inhibitor, camptothecin. To develop the structure-Top I inhibitory activity relationship, the 3 dimensional quantitative structure-activity relationship (3D QSAR) were performed using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The best CoMFA model gave cross-validated r2 (q2) = 0.578 and non cross-validated r2 = 0.995 while CoMSIA gave q2 = 0.632, r2 = 0.996.  The contour maps provide the fruitful structural features which are useful for designing new compounds with higher activity.

Keywords: chromone derivatives, topoisomerase I inhibitory activity, CoMFA, CoMSIA.


Topoisomerase l lnhibitory Activity and 3D QSAR Studies of Chromone Derivatives

Faculty of Pharmacy, Siam University, Bangkok, Thailand

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