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<p>Using density functional theory (B3LYP/LanL2MB), we studied 2-(tetrahydro-2H-pyran-4-yl­methoxy)-4-pyrimidine­carboxylic acid (THPMPCA, C<sub>11</sub>H<sub>14</sub>N<sub>2</sub>O<sub>4</sub>). 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&#xa0;eV, retains structural integrity up to 900&#xa0;K, and is predicted to fall in toxicity class IV (LD<sub>50</sub> &gt; 2000&#xa0;mg&#xa0;kg⁻<sup>1</sup>). 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.</p>

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

  • 期刊论文

  • 发表日期：

    2025年9月23日

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  • Mehmet Hanifi Kebiroğlu

摘要

Using 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.