Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1352, 2026 (SCI-Expanded, Scopus)
The novel organic nitrate salt, 2-(piperazin-1-ium-1-yl)pyrimidin-1-ium nitrate (1), was successfully synthesized and characterized by single-crystal X-ray diffraction (SC-XRD), FT-IR, and UV–Vis spectroscopy. SC-XRD revealed that the compound crystallizes in the triclinic P-1 space group, with its stability governed by an extensive network of N–H···O and C–H···O hydrogen bonds alongside π···π stacking interactions. Hirshfeld surface analysis quantified that these pivotal H···O/O···H contacts constitute 50.9 % of the crystal packing. Density Functional Theory (DFT) calculations at the B3LYP/6–31G(d,p) level confirmed the molecular stability, showing a HOMO–LUMO energy gap of 3.964 eV. Molecular electrostatic potential mapping identified key electrophilic and nucleophilic sites, rationalizing the intermolecular interaction patterns. Significantly, molecular docking studies with Cathepsin D predicted a strong binding affinity of –8.3 kcal/mol and an inhibition constant (Ki) of 0.82 μM, suggesting potent inhibitory activity. The compound also demonstrated promising drug-likeness, adhering to Lipinski's rules with only a single marginal violation. These combined results establish this dinitrate salt as a compelling scaffold for enzyme inhibition applications.