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

Kebiroglu, Mehmet HanifiHssain, AlaAllame, Sara Sabah KhaeoonKaygili, OmerBulut, And Niyazi2026-06-192026-06-1920262365-6549https://doi.org/10.1002/slct.73279https://hdl.handle.net/20.500.12899/6164This 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 (Delta 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.eninfo:eu-repo/semantics/closedAccessDftHomo-LumoLd50Molecular DockingToxicityStructural, Electronic, and Spectroscopic Insights Into Pralsetinib via Density Functional Theory and in Silico Toxicity AssessmentArticle10.1002/slct.7327911152-s2.0-105035850891N/AWOS:001742781200001Q30000-0002-6764-3364