A COMPARISION OF BINDING AFFINITIES OF SOME DERIVATIVES OF ACETYLSALICYLIC ACID ON THE SURFACES OF COX1 AND COX2
LÁSZLÓ FERENCZ 1, DANIELA LUCIA MUNTEAN 2*
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The popularity of acetylsalicylic acid (aspirin-salicylates drugs class) used as a nonsteroidal antiinflamatory drug, declined after the market releases of paracetamol in 1956, and ibuprofen in 1969. Acetylsalicylic acid sales revitalized considerably in the last decades of the last century, and remain strong in the 21st century, because of its use, under lower concentrations, as a preventive treatment for cardiovascular diseases, like heart attacks and strokes, as an inhibitor of platelet aggregation and for the prevention of post-surgical thromboembolisms. However, it may be interesting to find and to try similar compounds in order to enlarge the spectrum of cyclooxygenase inhibitors used today in therapeutics. We used the Similar Compounds search type of the Chemical Structure Search of the PubChem Compound Database, to locate records that are similar to the chemical structure of acetylsalicylic acid, using pre-specified similarity thresholds. Using the threshold ≥ than 99% for the similar structures criteria, we found 14 compounds that meet this criterion (based on which chemical structures? Also salicylate?). In accordance with our calculations and molecular docking simulations, all these compounds have a better binding affinity to cyclooxygenase enzymes than acetylsalicylic acid, consequently they may be used as possible alternatives to this drug.