Integrated DFT Mapping of Structural, Thermochemical, Non-covalent, and Toxicological Profiles of 2-(Tetrahydro-2H-pyran-4-ylmethoxy)-4-pyrimidinecarboxylic Acid (THPMPCA)
Küçük Resim Yok
Tarih
2025
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer Heidelberg
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
Thpmpca, Dft, Nmr, Uv Spectroscopy, Ftir, Opdos
Kaynak
Arabian Journal for Science and Engineering
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
