DEVELOPMENT OF A COMPUTATIONAL ALGORITHM FOR DRUG REPURPOSING - IDENTIFICATION OF ENZYME INHIBITORS

Using QSAR analysis and molecular docking studies we identified five molecules as potential FAAH inhibitors: raloxifene, revefenacin, montelukast, ebastine and repaglinide. Following the in vitro analysis, we confirmed the inhibitory action on FAAH of the selected compounds, with the most intense inhibitory action being observed for montelukast.

Using QSAR analysis and molecular docking studies, they identified as potential MAGL inhibitors: doxepin, olopatadine, cetirizine, hydroxyzine, levetiracetam. Following the in vitro analysis, the inhibitory action on MAGL of the selected compounds was confirmed, the most intense inhibitory action being observed for levetiracetam, doxepin and cetirizine.