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QUANTITATIVE STRUCTURE ACTIVITY STUDIES BETWEEN CHEMICAL STRUCTURE AND BIOLOGICAL ACTIVITY OF SUBSTANCES WITH AFFINITY BY PPAR-DELTA USING MULTIVARIATE STATISTICAL METHODS

Grant number: 09/14030-3
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): January 01, 2010
Effective date (End): November 30, 2010
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Kathia Maria Honorio
Grantee:Tábata Suller Garcia
Home Institution: Escola de Artes, Ciências e Humanidades (EACH). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

Diabetes mellitus (DM) has become a serious and growing public health problem in developed and developing countries due to its increasing prevalence, morbidity and mortality. Based on the high rate of DM in the population, many scientists and pharmaceutical companies are researching new bioactive substances able to treat this disease, causing minimal side effects. Thus, this project proposes the study of quantitative relationships between chemical structure and biological activity of substances with affinity by the receptor PPAR-delta (peroxisome proliferator-activated receptor), biological target involved in the development of diabetes and various metabolic processes. In this way, computational methods employed in the process of discovery and development of potential agonists or antagonists of biological targets will be used in this work. Among the computational methodologies to be employed in this project, we can cite: (i) quantum mechanical methods, which are used to obtain molecular properties and (ii) statistical methods of analysis, used to correlate the calculated properties and the biological activity. Thus, this project aims to understand the main molecular mechanisms responsible for the interaction of the substances under study and the biological receptor and, from these outcomes, to establish an effective process for developing new PPAR-delta ligands.