Molecular modeling study employing 2D and 3D QSAR and molecular docking for PPARd agonists

• Grant number: 11/18981-2
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: March 01, 2012
• End date: August 31, 2013
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Kathia Maria Honorio
• Grantee: Vinicius Gonçalves Maltarollo
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil

Abstract

The Peroxissome-proliferator Activated Receptors (PPAR)are classified as nuclear receptor responsible to carbohidrates and lipids metabolism control. Substances that activate it can be employed as drugs to type 2 diabetes mellitus and metabolic syndrome. However, health agencies as European Mecidine Ageny (EMA) do not reccomends that PPARg and PPARa marketed agonist was used as first line drugs due their side-effects and health risks. Nowadays, the PPARd subtype has no marketed agonist and is cosiderate a good biological target to new drugs candidates development. The main objective of this work is to Applying 2D and 3D QSAR methods and to plan new PPARd agonists candidates employing methods as 2D and 3D QSAR and receptor-based virtual screening.

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

MALTAROLLO, VINICIUS G.; TOGASHI, MARIE; NASCIMENTO, ALESSANDRO S.; HONORIO, KATHIA M.. Structure-Based Virtual Screening and Discovery of New PPAR delta/gamma Dual Agonist and PPAR delta and gamma Agonists. PLoS One, v. 10, n. 3, MAR 13 2015. (11/18981-2, 14/06565-2)