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April 19, 2026

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

Key Points

The research aims to analyze the structural, electronic, and toxicological properties of Pralsetinib using computational methods.
Conducted DFT simulations at PBEPBE/6‐31G level.
Performed topological analyses including NCI and ELF.
Carried out FMO analysis for energy gap measurements.
Simulated spectroscopic properties such as FT‐IR, NMR, and UV–vis.
Used in silico tools ProTox‐3.0 and T.E.S.T. for toxicity assessments.
Identified a narrow energy gap of 2.126 eV indicating Pralsetinib's chemical reactivity.
Confirmed stable non-planar geometry supported by weak interactions.
Predicted LD50 of 800 mg/kg, classifying it under GHS Class 4.
Noted the molecule's non-mutagenic and non-carcinogenic characteristics.
Highlighted potential risks for neurotoxicity and respiratory toxicity.

Abstract

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.

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