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.
Highlights
There are many biologically active fused heterocyclic rings
Topomer comparative molecular field analysis (CoMFA) models have been used to optimize the potency of 15 biologically active acridone derivatives selected from the literature
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 among the compounds
Summary
There are many biologically active fused heterocyclic rings. Acridone is one of such scaffolds known to be associated with biological activities due to the pharmacological activities of its nucleus [1]. Topomer CoMFA models have been used to optimize the potency of 15 biologically active acridone derivatives selected 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.
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