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

Area of Science:

• Phytochemistry
• Pharmacology
• Computational Chemistry

Background:

• Cancer presents a significant global health challenge, with conventional treatments facing limitations in efficacy and side effects.
• Medicinal plants are a rich source of bioactive compounds with therapeutic potential for developing novel cancer therapies.
• Kola nut (Cola spp.) is a traditional remedy and stimulant with a long history of use.

Purpose of the Study:

• To investigate the anticancer potential of kola nut seed extract.
• To identify chemical constituents of kola nut extract using GC-MS.
• To evaluate the binding affinity of selected kola nut compounds against the PI3Kα target using molecular docking.

Main Methods:

• Kola nut seeds were extracted using methanol and fractionated via column chromatography.
• Gas chromatography-mass spectrometry (GC-MS) was employed to identify chemical constituents.
• Molecular docking simulations were performed for 15 identified bioactive compounds against PI3Kα.

Main Results:

• A total of 78 compounds were identified, including alkaloids, flavonoids, and fatty acids.
• Fifteen compounds, such as squalene, campesterin, and epicatechin, were selected for docking studies.
• Squalene, campesterin, epicatechin, yohimbine, and scopolin demonstrated favorable binding energies with PI3Kα.

Conclusions:

• Kola nut phytochemicals show potential as scaffolds for PI3Kα-targeted anticancer drug development.
• The study provides an expanded chemical profile of kola nut seeds.
• Further experimental validation is necessary to explore therapeutic applications of these findings.