2D-QSAR ANALYSIS OF DERIVATIVES OF QUINOXALINE 1,4-DI-N-OXIDES WITH ACTIVITY AGAINST CHAGAS' DISEASE

Química Nova

Muñoz, Adolfo E.¹  Robles, Juana R.¹  Figueredo, Said F.¹  Guerra, Cristian J.¹  López, Jesús M.¹  Universidad de Córdoba, Montería, Colombia¹ 

关键词:  QSAR;    Antichagasic;    N-oxide group;    Nucleophilic;   

DOI  :  10.5935/0100-4042.20160078

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

In the present work was performed a quantitative structure-activity relationship (QSAR) for a set of derivatives of 1,4-quinoxaline N-oxides with antichagasic activity based on reactivity descriptors from the frame conceptual DFT. QSAR models showed a good statistical quality and capacity internal prediction with R2 > 0.6 and Q2> 0.5 respectively. QSAR model suggest that antichagasic activity of the studied compounds depends largely from the reactive behavior of N-oxide group (N-O). Also, reactivity descriptors showed that the N-oxide group is a reactive site in theses derivatives with nucleophilic characteristics. The results QSAR shed light on the understanding of the mechanism of action and design of new drugs based on derivatives of 1,4-di-N-oxides quinoxaline.

【 授权许可】

Unknown