Computational aspects of DFT, HOMO-LUMO, PED, molecular docking and basic characterisations of Octadec-9-Enoic Acid (C₁₈H₃₄O₂)

Abstract

Finding a few potential ‘green’ inhibitors has been a long-term goal because these products that are derived from plants enable prescription drug costs reduced, side effects minimised and biodegradable. Known by its common name, Hybanthusenneaspermus (L.) F. Muell, which is a member of the Violaceae family, is a herb or shrub found worldwide in tropical and subtropical climates. Knowing the applicability of H. enneaspermus for the treatment of a variety of acute or chronic diseases with a diverse nature of phytoconstituents will be made easier with the information provided in this comprehensive article. The majority of the information in this research article was gathered from different scientific sources that focused on H. enneaspermus research. Plant extraction, optimised geometry, thorough vibrational assignment, and characterisation of the fundamental vibrational modes of Octadec-9-Enoic Acid were conducted using experimental FT-IR and UV-Vis data in addition to quantum chemistry research. The actual vibrational data were compared to the wavenumbers computed theoretically for the chemical's optimal shape using DFT/B3LYP gradient calculations with the 6-311G ++ (d,p) basis set. A computation has been performed utilising the energy gap between HOMO and LUMO. Intramolecular interactions (NBO), molecular electrostatic potential (MEP) at a specific point p (x,y,z), atomic charge values, NMR & UV-vis computation, and molecular docking studies with protein-ligand interactions were all interpreted using natural bond orbital analysis.

GRAPHICAL ABSTRACT

KEYWORDS:

• FT-IR
• Octadec-9-Enoic Acid (O9EA)
• DFT
• MEP
• Mulliken atomic charge

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability statement

Data will be made available on request.

Additional information

Funding

This project was supported by the Researchers Supporting Project number (RSP2024R231), King Saud University, Riyadh, Saudi Arabia