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

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dc.contributor.authorKebiroglu, Mehmet Hanifi
dc.contributor.authorHssain, Ala
dc.contributor.authorAllame, Sara Sabah Khaeoon
dc.contributor.authorKaygili, Omer
dc.contributor.authorBulut, And Niyazi
dc.date.accessioned2026-06-19T06:41:17Z
dc.date.available2026-06-19T06:41:17Z
dc.date.issued2026
dc.departmentMalatya Turgut Özal Üniversitesi
dc.description.abstractThis 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.
dc.identifier.doi10.1002/slct.73279
dc.identifier.issn2365-6549
dc.identifier.issue15
dc.identifier.orcid0000-0002-6764-3364
dc.identifier.scopus2-s2.0-105035850891
dc.identifier.scopusqualityN/A
dc.identifier.urihttps://doi.org/10.1002/slct.73279
dc.identifier.urihttps://hdl.handle.net/20.500.12899/6164
dc.identifier.volume11
dc.identifier.wosWOS:001742781200001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofChemistryselect
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260612
dc.subjectDft
dc.subjectHomo-Lumo
dc.subjectLd50
dc.subjectMolecular Docking
dc.subjectToxicity
dc.titleStructural, Electronic, and Spectroscopic Insights Into Pralsetinib via Density Functional Theory and in Silico Toxicity Assessment
dc.typeArticle

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