Prediksi Komputasi Profil Toksisitas Oral Parasetamol

Abstract

Paracetamol is one of the most widely used analgesic and antipyretic drugs; however, excessive use may lead to toxic effects. This study aimed to predict the oral toxicity profile of paracetamol using a computational approach through the ProTox 3.0 platform. This descriptive study employed an in silico method. The molecular structure of paracetamol was obtained from PubChem in the form of Canonical SMILES and subsequently analyzed using ProTox 3.0 to predict oral toxicity parameters, organ toxicity, toxicity endpoints, Tox21 pathways, Molecular Initiating Events (MIEs), and metabolism. The results demonstrated that paracetamol exhibited a predicted LD₅₀ of 338 mg/kg and was classified as Toxicity Class 4, with 100% average similarity and 100% prediction accuracy. The compound was predicted to exhibit hepatotoxicity, neurotoxicity, nephrotoxicity, and respiratory toxicity, while cardiotoxicity was predicted to be inactive. Furthermore, paracetamol was predicted to be non-carcinogenic, non-mutagenic, non-cytotoxic, and non-immunotoxic, although it showed the potential to cross the blood-brain barrier and exhibit clinical toxicity. Overall, ProTox 3.0 provides a comprehensive prediction of the oral toxicity profile of paracetamol and demonstrates its potential as an effective in silico screening tool for the early safety assessment of pharmaceutical compounds.