Molecular mechanism of caffeine-aspirin interaction in kopi balur 1 as anti-inflammatory agent: A computational study

Abstract

Balur treatment (BT) is a method that works to remove toxins in the form of free radicals released via the skin. One of the remedies used is Kopi Balur 1 (KB1) which contains aspirin and caffeine used during the BT, so that KB1 is believed to have the potential to reduce or inhibit the occurrence of inflammatory processes in the body. Therefore, we investigate the interactions that occur between ligands and proteins, predict the action mode of caffeine-aspirin contained in KB1 as an anti-inflammatory agent, and modeling the 3D structure of pro-inflammatory proteins in the human body. The target compound, aspirin-caffein, was obtained from a database, then used to identify the pathway on the STITCH webserver, then the target protein was obtained and modeled in 3D using the SWISS-MODEL webserver, and the structures obtained were represented in PyMol software. In sum, the aspirin-caffeine ligand complex contained in KB1 has the potential as an anti-inflammatory agent in the human body via the molecular mechanism of binding and inhibiting the biological activity of proinflammatory proteins, i.e. PTGS1, PTGS2, and ADOR2A.