Unveiling bioactive compounds in kola nut seeds: GC-MS identification and computational analysis for anticancer potential

A total of 78 diverse compounds were identified, spanning alkaloids, flavonoids, fatty acids, and carbohydrates. From these, 15 bioactive compounds, including scopolin, picropodophyllin, catechin, yohimbine, squalene, campesterin, epicatechin, stigmasterol, <i>p</i>-coumaric acid, quinoline, methyl linoleate, methyl oleate, DTB-spdione, theobromine, and caffeine, were shortlisted for <i>in silico</i> docking studies. Molecular docking of 15 kola nut bioactive compounds against PI3Kα revealed that squalene, campesterin, epicatechin, yohimbine, and scopolin exhibited favorable binding energies, engaging key residues. Fatty-acid esters showed moderate binding, while small compounds such as theobromine and caffeine displayed weak interactions. Overall, these findings highlight the potential of kola nut phytochemicals as scaffolds for PI3Kα-targeted drug development. Based on enhanced fractionations, our study provides an expanded chemical profile of kola nut seeds and suggests that selected phytochemicals may serve as promising candidates for anticancer drug development. Further experimental validation is warranted to translate these insights into therapeutic applications.