POSSIBLE SUBSTITUTES FOR NIMESULIDE: THE RESULTS OF A
COMPREHENSIVE SCREENING BASED ON STRUCTURAL
SIMILARITY AND DOCKING SIMULATION ON THE SURFACE OF
ENZYMES
LÁSZLÓ FERENCZ1*, DANIELA LUCIA MUNTEAN2
1Sapientia Hungarian University of Transylvania, Faculty of Technical and Human Sciences, Str. Sighişoarei 1C, Tîrgu-
Mureş – Corunca, 540485, Romania
2University of Medicine and Pharmacy Tîrgu-Mureș, Faculty of Pharmacy, Str. Gh. Marinescu, 38, Tîrgu-Mureș, 540139,
Romania
*corresponding author: lferencz@inbox.com
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Abstract:
Nimesulide is a controversial non-steroidal anti-inflammatory drug with analgesic and antipyretic properties. For this reason
it may be interesting to found similar compounds in order to enlarge the spectrum of prostaglandin-endoperoxide 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
nimesulide, using pre-specified similarity thresholds. Using the threshold ≥ than 95% for the similar structures criteria, we
found 14 compounds that met these criteria. Nine of these compounds have a better binding affinity to cyclooxygenase
enzymes than nimesulide, consequently they may be used as possible substitutes to nimesulide.






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