Spectral analysis (FT-IR, FT-Raman, UV and NMR), molecular docking, ADMET properties and computational studies: 2-Hydroxy-5-nitrobenzaldehyde

Abstract

The hybrid correlation method was used to examine the spectra of 2-Hydroxy-5-nitrobenzaldehyde (2H5NB) in the FT-IR, FT-Raman, UV–Vis and NMR ranges. For the best molecular shape, vibrational wavenumbers, infrared intensities, and Raman activity using density functional theory, B3LYP and the 6–311++G(d,p) basis set were used. The MOLVIB software was tasked with providing an in-depth interpretation of the vibrational spectra. Intermolecular charge transfer is a result of bonding orbitals participating as donors and acceptors in all phases of NBO analysis, which stabilizes molecules. High gastrointestinal absorption, but no brain-blood barrier penetration or cytochrome P450 inhibition, were observed despite the expected ADMET characteristics and expected gastrointestinal absorption (1A2, 2C19, 2C9, 2D6 and 3A4). Following CFN and EDE, the results of molecular docking showed that 2H5NB had the highest negative mean binding affinity of −5.717 kcal/mol, followed by CFN and EDE. 2H5NB also had a more significant hydrogen bond with the amino acid residues of selected receptor proteins. As a result, the current compound may be described as a possible analeptic agent.