In Silico EVALUATION OF CHEMICAL TOXICITY OF CERTAIN NON-STEROIDAL ANTI-INFLAMMATORY DRUGS
PANDARAM PALANISAMY *
Department of Chemistry, Pioneer Kumaraswamy College, Nagercoil, Tamilnadu, India.
GEORGE REXIN THUSNAVIS
Department of Chemistry, Pioneer Kumaraswamy College, Nagercoil, Tamilnadu, India.
RAMASAMY SUBRAMANIAN
Department of Chemistry, M. S. University College, Govinthaperi, Tamilnadu, India.
*Author to whom correspondence should be addressed.
Abstract
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.
Keywords: NSAIDs, DFT studies, Pro tox II, ibuprofen, aspirin and diclofenac