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 MUNTEAN 2
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:
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.

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