Strange question to ask. If you are drunk, why worry about health? Right?
First of all, computational chemistry is not giving you a license to get drunk (or fat for that matter). It is however telling you that coffee may be more effective in combating oxidative stress when the medium (your blood, perhaps?) is less polar (water is very polar).
In any metabolic process, reactive oxygen species (ROS) are common intermediaries. Think of them as waste by-products of the business of living. Left to themselves, these species can cause oxidative stress that can lead to diverse human diseases such as hardening of the arteries, Parkinson’s and Alzheimer’s syndromes, cancer, etc. So, it is important that these toxins be regularly removed from the body. Caffeine is one possible precursor biomolecule that helps remove these species from the body.
In a recently published paper in the International Journal of Quantum Chemistry, Annia Galano, et al., find that the anti-oxidant scavenging activity of caffeine is much more rapid in a less polar (possibly alcohol or lipid-based) medium than in water. The authors studied three different possible reaction mechanisms (SET, HT and RAF) for the commonly problematic ROS toxins •OH, •OCH3, •OOH, and •OOCH3.
A note of caution before anyone gets carried away.
My guess is that converting the blood solvent into alcohol (as opposed to the 95%+ water we are all made up of) is not a great idea. But should we ever find life on a very different kind of planet/moon, chances are that investing in inter-planetary coffee trade may be the ultimate stock tip.
Until we all get rich, let us try to avoid hangovers.