A novel study on the chemical profiling of Okoubaka aubrevillei edible seed oil using GC- MS analysis and evaluation of its corrosion inhibition properties on mild steel using molecular dynamic (MD) studies

Abstract Tropical African parasitic tree species known as Okoubaka aubrevillei has both culinary and medical purposes. The oil in the seeds of this tree is abundant yet little is understood. Gas chromatography-mass spectrometry (GC-MS) was used in this work to examine the chemical makeup and physical characteristics of Okoubaka aubrevillei seed oil and molecular dynamic (MD) simulations were used to assess the capacity of the oil to inhibit corrosion on mild steel. It was discovered that the oil contains additional components like sterols and phenolic compounds in addition to being high in unsaturated fatty acids, particularly linoleic acid (39.67%). These substances function as antioxidants and may have positive impacts on human health. With a high adsorption energy value of -353.55 Kcal/mol, it was also discovered that the oil could firmly adsorb on mild steel surfaces and offer a degree of protection against corrosion. The energy of the lowest unoccupied molecular orbital (ELUMO), the energy of the highest occupied molecular orbital (EHOMO), the energy gap (ΔE) between LUMO and HOMO, and the Mulliken charges on the backbone atoms were all determined through optimization with HOMO and LUMO energy values of -5.377 and − 0.824 eV, respectively. The findings of this study point to Okoubaka aubrevillei seed oil as a possible edible oil source with great potential for mild steel corrosion inhibition and potential for use in a variety of applications.