Quantum chemical computations on molecular composition, spectroscopic properties, topology exploration, NLO, ligand protein interactions and pharmacokinetic evaluation of 8-hydroxyquinolium 3-nitrobenzoate

Abstract

Optimum geometries and vibration spectra of 8-hydroxyquinolium 3-nitrobenzoate (8HQ3NB) were predicted by DFT computations at B3LYP using 6–311++G(d, p) basis functions. To decipher IR spectra mathematically and qualitatively, vibrational spectra were evaluated by considering PED across individual vibrating modes into account. In gas phase, FT-IR and UV–Visible spectrum investigations of 8HQ3NB have been carried out using combined theoretical and experimental calculations. RDG, ELF, and LOL visualizations proposing topological characteristics of 8HQ3NB were also portrayed. In light of Hyperpolarizability values, NLO functionality was investigated and it was discovered that 8-hydroxyquinolium 3-nitrobenzoate could serve to be suitable NLO element. Reactive spots of the molecule have been established by simulating the MEP surface. Natural bond orbital study was also done to further investigate intramolecular interactions, confirming the 8HQ3NB's biological activity. In addition, the Fukui and chemical descriptor characteristics have been investigated to better understand the molecular structure activity concept. Antifungal and antimicrobial nature of 8HQ3NB compound has been validated by molecular docking analysis. ADMET characteristics and drug likeness variables have been computed to portray the biological possessions of the compound.

Keywords

• DFT
• Molecular docking
• RDG
• ELF
• LOL
• ADMET