3D-QSAR Topomer CoMFA Studies on 10 N-Substituted Acridone Derivatives

Adeayo O. Ajala, Cosmas O. Okoro

Department of Chemistry, Tennessee State University, Nashville, USA.

DOI: 10.4236/ojmc.2012.23006                

Abstract

Topomer CoMFA models have been used to optimize the potency of 15 biologically active acridone derivatives se- lected from the literature. Their 3D chemical structures were sliced into three acyclic R groups, to produce a fragment that is present in each training set. The analysis was successful with 3 as the number of components that provided the highest q2 results: q2 is 0.56, which is the cross-validated coefficient for the specified number of components, giving rise to 0.37 standard error of estimate (q2 stderr), and a conventional coefficient (r2) of 0.82, whose standard error of estimate is 0.24. These results provide structure-activity relationship (sar) among the compounds. The result of the To-pomer CoMFA studies was used to design novel derivatives for future studies.

Keywords

Acridone; Topomer; Acyclic; CoMFA; Cross-Validated; SAR

Conflicts of Interest

The authors declare no conflicts of interest.

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