Advanced QSAR studies on PPARδ ligands related to metabolic diseases

Journal of the Brazilian Chemical Society

Silva, Danielle C.¹  Honório, Káthia M.¹  Universidade Federal do ABC, Santo André, Brazil¹  Maltarollo, Vinícius G.¹  Universidade de São Paulo, São Paulo, Brazil¹ 

关键词: diabetes mellitus;    PPARδ;    HQSAR;    3D-QSAR;    quantum chemistry;    molecular modeling;   

DOI  :  10.1590/S0103-50532012000100013

学科分类：化学（综合）

来源: SciELO

【 摘 要 】

PPARδ is a nuclear receptor that, when activated, regulates the metabolism of carbohydrates and lipids and is related to metabolic syndrome and type 2 diabetes. To understand the main interactions between ligands and PPARδ, we have constructed 2D and 3D QSAR models and compared them with HOMO, LUMO and electrostatic potential maps of the compounds studied, as well as docking results. All QSAR models showed good statistical parameters and prediction outcomes. The QSAR models were used to predict the biological activity of an external test set, and the predicted values are in good agreement with the experimental results. Furthermore, we employed all maps to evaluate the possible interactions between the ligands and PPARδ. These predictive QSAR models, along with the HOMO, LUMO and MEP maps, can provide insights into the structural and chemical properties that are needed in the design of new PPARδ ligands that have improved biological activity and can be employed to treat metabolic diseases.

【 授权许可】

Unknown