Spectral characterizations, molecular docking analysis and quantum computational calculations of 4-hydroxy-3-nitrobenzaldehyde

Abstract

The FT-IR, FT-Raman, UV–Vis and NMR spectra of 4-Hydroxy-3-nitrobenzaldehyde (4H3NB) were examined by the hybrid correlation approach. B3LYP method with 6–311++G(d,p) basis set were utilised to obtain the ideal molecule form, vibrational wavenumbers, Raman activities and infrared intensities. The vibrational spectra's detailed interpretation was to be provided by the MOLVIB software. Bonding orbitals participate in all stages of natural bond orbital (NBO) analysis as donors and acceptors, which stabilises molecules through intermolecular charge transfer. Electron localization function (ELF) and localised orbital locator (LOL) maps were used to create 4H3NB and have topological properties. The title molecule's interactions were examined via reduced density gradient (RDG) evaluation. Molecular docking research was used to foreseen the binding interactions of 4H3NB derivative with the estrogen receptor 4-hydroxybenzaldehyde. Auto-dock software was used to conduct receptor-ligand docking investigation. According to the molecular docking results, the highest mean negative binding affinity (−6.718 kcal/mol) was exhibited by the current chemical.