Integrated DFT Mapping of Structural, Thermochemical, Non-covalent, and Toxicological Profiles of 2-(Tetrahydro-2H-pyran-4-ylmethoxy)-4-pyrimidinecarboxylic Acid (THPMPCA)

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dc.contributor.authorKebiroglu, Mehmet Hanifi
dc.date.accessioned2026-06-19T06:40:57Z
dc.date.available2026-06-19T06:40:57Z
dc.date.issued2025
dc.departmentMalatya Turgut Özal Üniversitesi
dc.description.abstractUsing density functional theory (B3LYP/LanL2MB), we studied 2-(tetrahydro-2H-pyran-4-ylmethoxy)-4-pyrimidinecarboxylic acid (THPMPCA, C11H14N2O4). Geometry optimization, OPDOS, thermochemical surface mapping, non-covalent interaction analysis, and ProTox 3.0 toxicity modeling were carried out. To the best of our knowledge, this study provides the first comprehensive theoretical assessment of THPMPCA combining structural, thermochemical, electronic, non-covalent, and toxicological analyses in an integrated framework. THPMPCA displays a moderate HOMO-LUMO gap of 0.63 eV, retains structural integrity up to 900 K, and is predicted to fall in toxicity class IV (LD50 > 2000 mg kg(-)(1)). This multi-pronged computational framework has not been applied to THPMPCA, demonstrating its structural robustness and suggesting its potential as a multifunctional platform for bioelectronic devices and pharmaceutical development. The findings pave the way for future in vitro/in vivo validation, and the molecule's favorable physicochemical and toxicological profile supports its potential use in CNS-targeted drug delivery systems and organic electronics.
dc.identifier.doi10.1007/s13369-025-10658-0
dc.identifier.issn2193-567X
dc.identifier.issn2191-4281
dc.identifier.orcid0000-0002-6764-3364
dc.identifier.scopus2-s2.0-105017062487
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1007/s13369-025-10658-0
dc.identifier.urihttps://hdl.handle.net/20.500.12899/6003
dc.identifier.wosWOS:001578196700001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorKebiroglu, Mehmet Hanifi
dc.language.isoen
dc.publisherSpringer Heidelberg
dc.relation.ispartofArabian Journal for Science and Engineering
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260612
dc.subjectThpmpca
dc.subjectDft
dc.subjectNmr
dc.subjectUv Spectroscopy
dc.subjectFtir
dc.subjectOpdos
dc.titleIntegrated DFT Mapping of Structural, Thermochemical, Non-covalent, and Toxicological Profiles of 2-(Tetrahydro-2H-pyran-4-ylmethoxy)-4-pyrimidinecarboxylic Acid (THPMPCA)
dc.typeArticle

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