Structure–Activity Insights into an Adenosine Analogue (C₂₀H₂₅N₇O₆) Via Density Functional Theory and Docking Approaches

Abstract

Adenosine analogues continue to attract considerable attention due to their diverse pharmacological potential and strong involvement in enzyme and receptor modulation. In the present study, a comprehensive in silico investigation of the nitrogen-rich adenosine analogue (C₂₀H₂₅N₇O₆) was carried out to elucidate its structural, electronic, and binding characteristics using density functional theory (DFT) and molecular docking approaches. The molecular geometry was fully optimized at an appropriate DFT level, confirming the structural stability of the ligand. Frontier molecular orbital analysis revealed a moderate HOMO–LUMO energy gap, suggesting balanced chemical stability and reactivity. Global reactivity descriptors, including chemical hardness, softness, electronegativity, and electrophilicity index, were computed to assess the molecule’s reactive profile. Molecular electrostatic potential (MEP) mapping identified electron-rich regions localized mainly around oxygen and nitrogen atoms, indicating probable sites for electrophilic and hydrogen-bond interactions.