5-Bromo-2-Hydroxybenzaldehyde or 5-Bromosalicylaldehyde has been thoroughly scrutinized both experimentally and theoretically. To perform its theoretical calculations, we have used the DFT (Density Function Theory) approach and the most suitable basis set 6-311 + + G(d, p) was implied for its optimisation. As a result, the optimised structure and its output file served the basis for other calculations which includes the study of different vibrations in a molecule (O-H, C-H, C-C, C = O) that are responsible for its stabilization. The electron density maps (MEP, ELF) with the specialized colour gradients were plotted and examined to explore the distribution of electrons within the molecule. UV-Visible studies were carried out in different solvents to analyse its absorbance and the effect of solvent on its wavelength. Electron transfers associated with the band gaps of FMO's were inspected for the evaluation of its Ionization Energy, Electron Gain Enthalpy, Electrophilicity index etc. The variation of its thermodynamic properties with the temperature was studied to find out the reaction feasibility and direction of equilibrium. The type and strength of bonding present in it (RDG) was also surveyed. The hybridisation and deviation in the hybridised orbitals and angles (NBO) were examined to analyse the chemical stability of the taken molecule. After that, we delved into exploring the nature of different type of attacking sites (Fukui Function) i.e., neutral, electrophilic and nucleophilic along with hyperconjugation (NBO) present in the molecule. To dig deep into other properties like its skin permeability, bioavailability etc., its derivatives were also examined for Drug Likeness. Molecular docking and molecular dynamics simulations were also executed for the study of interactions between the molecule and different proteins. All the above-mentioned studies have shown comparable results with the experimental calculations, making the molecule suitable for the implication in pharmaceutical drug synthesis.
Keywords: Molecular docking; Molecular dynamics simulations; NBO; RDF; Spectroscopy.
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