The Coffee, as a sleep inhibitor. An in silico study

Abstract

The stimulating effect of caffeine is achieved by blocking the adenosine receptor, a nucleoside that stimulates sleep. This receptor is expressed in the brain, the immune system and the cardiovascular system. For the analysis of this study, three computational tools were used: the Molecular Electrostatic Potential (MEP), which allow us to know the reactivity of caffeine and its possible interactions with the receptor, the Molecular Docking, which is a tool that allows predicting the interaction of two molecules by generating a binding model, for this, the adenosine receptor (ID: 3RFM) was used and the electronic affinity between caffeine and the substrate adenosine was calculated, using the AutodockVina program. Finally, a dynamic study was carried out with the Amber 22 and AmberTools 23 program to determine the stability in 100 nanoseconds of simulation. The results show that caffeine has structural similarities and a very close affinity with adenosine, so it can enter and compete for the interaction pocket of the A_2A receptor of adenosine and produce stimulant effects as cocaine does, but in much the same way as cocaine less. In the end, it can be inferred that caffeine is not capable of remaining strongly bound to the receptor over time.