Synthesis, solvent role (water and DMSO), antimicrobial activity, reactivity analysis, inter and intramolecular charge transfer, topology, and molecular docking studies on adenine derivative

In the current study, a molecule (E)-3-(((9H-purin-6-yl)imino)methyl)phenol (A3H) was made and its structure was characterized through the application of spectroscopic techniques. The optimization of the structure of the title chemical was performed using the B3LYP/cc-pVDZ basis set, employing the most stable conformational structure according to the DFT approach. The geometrical characteristics, vibrational wavenumbers, and electrical properties have also been investigated. The electronic characteristics of HOMO-LUMO, UV–Vis, and MEP maps were analysed, including different solvation effects. When compared to the other solvents the water has the lowest energy gap value, due to solvent interaction. The NLO activity has been investigated using the DFT/B3LYP approach, employing the cc-pVDZ basis set. In the NLO study water has the highest dipole moment, polarizability, and hyper-polarizability values. In this study, we have successfully obtained a set of lone pairs of donor–acceptor contacts and a hydrogen bond donor/acceptor surface. These findings provide a basis for explaining a charge transfer process. The utilization of molecular docking techniques has been employed to get insight into the binding interaction between the ligand and targeted proteins.