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

• 作者: Adeayo O. Ajala Cosmas O. Okoro
• 来源期刊: 药物化学期刊(英文)
• 学科: 医学
• 关键词: ACRIDONE Topomer ACYCLIC COMFA Cross-Validated SAR
• 年，卷（期）: 2012,（3）
• 页码范围: 43-49
• 页数: 7页
• 分类号: R73

摘要

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.