In Silico EVALUATION OF CHEMICAL TOXICITY OF CERTAIN NON-STEROIDAL ANTI-INFLAMMATORY DRUGS

In our study, we collected five commonly used non-steroidal anti-inflammatory drugs, including Ketorolac, Aspirin, Naproxen, and Diclofenac. In our DFT results, Diclofenac has the lowest energy gap (-0.5827 eV), highest ionization potential (5.0983 eV), highest electron affinity (5.6810 eV), highest electronegativity (5.3897 eV), lowest chemical potential (-5.3897), lowest dipole moment (1.1282) and lowest energy (-1657.106). The Pro Tox II web server was used to determine the toxicity of drugs based on their chemical structure. Diclofenac has the lowest LD50 (53 mg/kg) value in comparison to Ketorolac (LD50=189 mg/kg), Naproxen (LD50=248 mg/kg), Aspirin (LD50=250 mg/kg), and Ibuprofen (LD50=189 mg/kg). All these non-steroidal anti-inflammatory drugs target hepatotoxicity, as well as nuclear receptor signalling pathways, including aminooxidase A and prostaglandin G/H synthase 1. Diclofenac was found to be more toxic than other NSAIDs in toxicity studies, and its results matched those found in DFT studies.