Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (10): 1859-1863.doi: 10.3866/PKU.WHXB20081020

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3D-QSAR Analysis on Benzoxazinone Derivatives

JIANG Yu-Ren; QIN Wei   

  1. College of Chemistry & Chemical Engineering, Central South University, Changsha 410083, P. R. China
  • Received:2008-05-19 Revised:2008-06-08 Published:2008-10-08
  • Contact: JIANG Yu-Ren

Abstract: Benzoxazinone derivatives have recently been reported as a type of compounds with potential antiplatelet activity. On the basis of published papers, comparative molecular field analysis (CoMFA) and comparative molecular similiarity indices analysis (CoMSIA) were used to gain insight into the three dimensional quantitative structure activity relationships (3D-QSAR) of benzoxazinone derivatives. The coefficients of cross-validation Q2 and non cross-validation R2 for CoMFA model established in this study were 0.703 and 0.994, respectively, and for CoMSIA model were 0.847 and 0.992. The results indicated that the two models had good predictability. The 3D contour maps suggested that the electrostatic effect of 8-substituted group R1 and the steric effect in the 2-substituted group R2 with moderate volume played major roles. Six compounds with new activities were designed on the basis of these conclusions.

Key words: Benzoxazinone derivatives, 3D-QSAR, CoMFA, CoMSIA


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