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 itsvasoconstricting properties. Although CA is acknowledged to interact with a plethora of macromolecules inhuman organism, there was to the best of our knowledge, no survey regarding its possible interactions withcommon inflammation-related targets. Henceforth, this work was concerned in the investigation of CA possibleinteractions with cyclooxygenases-1 and -2 (COX-1 and COX-2), as well as prostaglandin H2 synthase-1and leukotriene A4 hydrolase through in silico approaches. CA molecule was studied as a ligand whereas theligand-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 affirmstable interaction between CA and the analyzed macromolecules, more studies are needed to shed light on thepossible role of methylxanthines towards inflammation targets.