Romanian Society of Pharmaceutical Sciences
 

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POSSIBLE SUBSTITUTES FOR PARACETAMOL: THE RESULTS OF A COMPREHENSIVE SCREENING BASED ON STRUCTURAL SIMILARITY AND DOCKING SIMULATION ON THE SURFACE OF ENZYMES

LÁSZLÓ FERENCZ1*, DANIELA LUCIA MUNTEAN2

1.Sapientia Hungarian University of Transylvania, Faculty of Technical and Human Sciences, Str. Sighişoarei 1C, Tîrgu- Mureş – Corunca, 540485, Romania
2.University of Medicine and Pharmacy Tîrgu-Mureș, Faculty of Pharmacy, Str. Gh. Marinescu, 38, Tîrgu-Mureș, 540139, Romania

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While generally safe for use at recommended doses, acute overdoses of paracetamol can cause potentially fatal liver damage. For this reason it may be interesting to found similar compounds in order to enlarge the spectrum of prostaglandinendoperoxide synthase (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 paracetamol, using pre-specified similarity thresholds. Using the threshold ≥ 95% for the similar structures criteria, we found 37 compounds that met these criteria. Many of these compounds have a better binding affinity to cyclooxygenase than paracetamol, consequently they may be used as possible substitutes of this drug.