Design of new bioactive ligands for the PPAR-delta receptor using chemoinformatic methods

• Grant number: 08/07024-4
• Support Opportunities: Regular Research Grants
• Start date: December 01, 2008
• End date: November 30, 2011
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Kathia Maria Honorio
• Grantee: Kathia Maria Honorio
• Host Institution: Escola de Artes, Ciências e Humanidades (EACH). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

This project considers the identification, biological evaluation and design of new ligands for the peroxisome proliferator-activated receptor delta (PPAR-delta), biological target involved in the several metabolic processes. For this study, advanced computational methodologies employed in the discovery and design process of potential agonists and/or antagonists of biological targets will be used. Amongst the computational techniques that will be employed during this study, it can be cited: (i) methods based on quantum mechanics, used for the calculation of molecular properties; (ii) statistical methods, employed during the multivariate analysis of the dataset; (iii) methods of molecular docking, used to evaluate the factors that govern the interaction between ligands and biological receptor; and (iv) virtual screening process, that involves the computational analysis of large databases (compound collections) with the aim to determine the binding affinity of molecules into active site of the biological target. Therefore, the main objective of this project is to establish an effective process of development of new bioactive ligands for PPAR-delta. (AU)