Molecular dynamics simulations, molecular docking study, and scaled quantum calculations of 5-hydroxy-2-nitrobenzaldehyde

The hybrid correlation method is used to examine the spectra of 5-hydroxy-2-nitrobenzaldehyde (5H2NB) in the FT-IR, FT-Raman, UV, 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(2d,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, was observed despite the expected ADMET characteristics and expected gastrointestinal absorption ((1A2, 2B6, 2C8, 2C9, 2C19, 2D6, and 3A4/5). Following CFN and EDE, the results of molecular docking showed that 5H2NB had the highest negative mean binding affinity of –5.818 kcal/mol, followed by CFN and EDE. 5H2NB 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.