Abstract

Caffeine (CA) is a methylxantine alkaloid widely used in anti-inflammatory drug associations due to its vasoconstricting properties. Although CA is acknowledged to interact with a plethora of macromolecules in human organism, there was to the best of our knowledge no survey regarding its possible interactions with common inflammation-related targets. Henceforth, this work was concerned in the investigation of CA possible interactions with cyclooxygenases 1 and 2 (COX1 and 2) as well as prostaglandin H2 synthase-1 and leukotriene A4 hydrolase through in silico approaches. CA molecule was studied as a ligand whereas the ligand-macromolecules docking models were created through AutoDock Vina tools. Results evidenced that COX-1 and COX-2 best scoring models did not render enough information to imply interaction, while prostaglandin H2 synthase-1 and leukotriene A4 hydrolase did exhibit interesting results suggesting thermodynamic feasibility for possible interactions

Key words: methylxantine; docking; cyclooxygenase; leukotriene; prostaglandin.