Non-covalent interaction, biological activity prediction, topology and molecular docking studies on adenine derivative

Abstract

The schiff base 4-(((9H-purin-6-yl)imino)methyl)-2‑methoxy-6-nitrophenol (A5NV) was synthesized and characterized by FTIR, UV, 1H13C–NMR spectral analysis. The experimental FTIR, UV, 1H, 13CNMR spectra were compared with the corresponding predicted by B3LYP/cc-pVDZ calculations. The local energy decomposition analsyis (LED) confirms the A5NV-H2O complex interaction energy, which is -7.17 kcal/mol. The A5NV is a optical material, because it is showed good absorption wavelength, which is 260, 316, and 432 nm. The titled compound is biologically active compound, because calculated HOMO and LUMO energy gap is very low, which is 2.70 eV. In molecular electrostatic potential analsyis confirms the A5NV molecule electrophilic and nucleophilic attacking sites. Inter and intra molecular interadctions and hyper conjucative interactions were calculated by NBO analysis. Condensed fukui functions, local softness, and mulliken charges also calculated. The pharmacological analysis like ADMET properties were calculated. Based on the antimicrobial activity, the synthesized compound showed moderate activity. Using molecular docking study the protein-lignad interactions were investigated.