Structural, Electronic, and Spectroscopic Insights Into Pralsetinib via Density Functional Theory and in Silico Toxicity Assessment

ABSTRACT This study investigates the structural, electronic, and toxicological properties of Pralsetinib using DFT at the PBEPBE/6‐31G level. Topological analyses (NCI and ELF) confirmed stable non‐planar geometry supported by weak interactions. FMO analysis revealed a narrow energy gap (Δ E = 2.126 eV), characterizing Pralsetinib as a chemically soft and reactive molecule, consistent with DOS and Fukui function calculations. Spectroscopic properties (FT‐IR, NMR, UV–vis) were simulated to explain the molecular framework. In silico toxicity assessments (ProTox‐3.0 and T.E.S.T.) predicted an LD50 of 800 mg/kg (GHS Class 4). While the molecule was non‐mutagenic and non‐carcinogenic, potential risks for neurotoxicity and respiratory toxicity were identified. These findings provide a comprehensive profile for future pharmacological evaluations.