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Molecular docking applied to the study of complexes formation between chalcogenides and cyclooxygenase

Grant number: 11/08332-7
Support type:Scholarships in Brazil - Doctorate (Direct)
Effective date (Start): October 01, 2011
Effective date (End): June 30, 2015
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Ignez Caracelli
Grantee:Natália Baptistini
Home Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

The pharmacological inhibition of the ciclooxigenase enzyme is one of the ways of the relief to the symptoms of inflammation and pain. This is the mechanism of action of various drugs known as Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) like aspirin and ibuprofen. This project aims to study the formation of complexes between cyclooxygenase-1 and cyclooxygenase-2 (COX1 and COX2) with chalcogenides compounds aiming at producing knowledge about the mode of action of these compounds and their possible specificity, taking into account the fact that there should be a subtle balance between the inhibition of both isoforms. The method of choice for this kind of study is, and will be, the molecular docking and subsequent evaluation of the orientation patterns and/or conformations and the intermolecular interactions, by means of molecular visualization. It will be studied five families of compounds, one of which belongs to a structural database and the other compounds are being synthesized by collaborating groups that are interested in studying their compounds as potential inhibitors of COX. Depending on the docking results the most promising compounds will be evaluated for their possible biological activity. Also, by means of molecular docking studies it is intended to suggest possible encapsulating ways that could be used for the controlled release of these drugs. (AU)