Quantum Computational, Spectroscopic, Hirshfeld Analysis, Electronic and Molecular Docking Investigations on 2,4-Dioxo-1,2,3,4 Tetrahydropyrimidine-5-Carbaldehyde

The present study investigates the structural, electronic, vibrational, and biological properties of 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde (DTHPC) using a combined experimental and computational approach. The optimized molecular geometry was obtained using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level, showing excellent agreement with experimental crystallographic data. Vibrational analysis, supported by potential energy distribution (PED), confirmed the accuracy of the computational method in reproducing experimental FT-IR spectra. Electronic properties were explored through UV-visible spectroscopy and frontier molecular orbital (FMO) analysis, revealing a HOMO-LUMO energy gap of 4.839 eV, indicative of good stability and moderate reactivity. Molecular electrostatic potential (MEP) mapping identified electron-rich and electron-deficient regions with potential range of ±4.488 × 10 -2 , highlighting potential reactive sites. Molecular docking studies demonstrate favorable binding of DTHPC with biologically relevant targets, including proteins associated with oxidative stress and metabolic pathways (2D0T and 2CRW). These interactions are further validated through 200 ns molecular dynamics simulations. 2D0T-DTHPC and 2CRW-DTHPC complex MM/PBSA binding free energy analysis, confirming stable protein-ligand interactions. Additionally, ADME and drug-likeness evaluation indicated that DTHPC satisfies key pharmacokinetic criteria with no Lipinski violations and favorable bioavailability.