DFT-Driven Investigation of Molecular Reactivity and Docking-Based Binding Behavior of a Peptide-Like Organic Compound (C₁₈H₃₀N₄O₇)

A comprehensive density functional theory (DFT) and molecular docking investigation was carried out to elucidate the molecular reactivity, electronic structure, and binding behavior of a peptide-like organic compound with the molecular formula C₁₈H₃₀N₄O₇. The ground-state geometry of the molecule was fully optimized using the B3LYP functional with the 6-31G(d,p) basis set, ensuring structural stability through vibrational frequency analysis. Frontier molecular orbital analysis revealed the distribution of the highest occupied and lowest unoccupied molecular orbitals (HOMO–LUMO), providing insights into charge transfer characteristics and chemical stability. Global reactivity descriptors, including chemical hardness, softness, electronegativity, chemical potential, and electrophilicity index, were evaluated to assess the intrinsic reactivity profile of the compound. Molecular electrostatic potential (MEP) mapping identified electron-rich and electron-deficient regions, highlighting potential sites for intermolecular interactions.To explore the biological relevance of the compound, molecular docking studies were performed against a selected target protein using AutoDock tools. The docking results demonstrated favorable binding affinity, supported by hydrogen bonding, electrostatic interactions, and hydrophobic contacts involving key amino acid residues within the active site. The correlation between quantum chemical descriptors and docking scores suggests that the observed binding behavior is strongly influenced by the electronic distribution and reactive sites predicted by DFT analysis. Overall, the integrated DFT and docking approach provides valuable theoretical insight into the structure–reactivity–binding relationship of C₁₈H₃₀N₄O₇, indicating its potential as a promising scaffold for further rational drug design and bioactivity exploration.