The Intervention of oil constituents from Garcinia kola against epidermal growth factor receptor in breast cancer using in-silico analysis

Abstract

Background: Using GC-MS and in-silico analysis, this study is aimed at investigating the potential anti-cancer properties of Garcinia kola oil constituents. Objective: Epidermal growth factor receptors (EGFRs) are important molecular targets in the therapy of cancer and have been found to be substantially expressed in cases of Triple Negative Breast Cancer (TNBC). Thus, drugs that can target this receptor may lessen the risks of breast cancer. This study, therefore, aims at investigating the inhibitory potential of oil constituents from Garcinia kola against epidermal growth factor receptors in breast cancer using in-silico approaches. Methods: The Maestro module version 11.8 was used to obtain the human EGFR structure. The components of Garcinia kola oil were docked against the human EGFR using AutoDock Vina while the physicochemical and pharmacokinetic properties were evaluated via QikProp, and GC-MS was used for phytochemical investigation. Results: This investigation found that Garcinia kola oil contains twenty phytocompounds. Docking of these compounds against EGFR showed that 1,2-Benzenediol, 3,5- bis (1,1-dimethyl ethyl)- and Phytoacetate had the best docking scores of −7.309 kcal/mol and −6.326 kcal/mol respectively. Garcinia kola oil constituents fulfilled drug-likeness conditions. Conclusions: Significant anticancer action against EGFR was demonstrated by Garcinia kola oil components. The in-silico data from molecular docking scores, binding free energy, predicted pIC50 results, and ADME evaluation point to the possibility that many of the constituents in Garcinia kola oil may have inhibitory potential towards the binding site of EGFR and may be a potent anti-cancer drug.

Keywords

• Breast cancer
• Epidermal growth factor receptor
• Garcinia kola oil
• Docking
• Gas chromatography-mass spectrometry (GC-MS)
• 1,2-Benzenediol