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.

Automated summary

The hybrid correlation method is used to examine the spectra of 5-hydroxy-2-nitrobenzaldehyde (5H2NB) in different ranges. Vibrational wavenumbers, infrared intensities, and Raman activity were calculated using density functional theory. The molecular docking results suggest that 5H2NB may have potential analeptic properties.