In silico investigation of possible caffeine interactions with common inflammation-related targets

Abstract

Caffeine (CA) is a methylxanthine 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 (COX-1 and COX-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 showcased that, although the thermodynamic features of the best scoring models did not render enough information to affirm stable interaction between CA and the analyzed macromolecules, more studies are needed to shed light on the possible role of methylxanthines towards inflammation targets.