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

Abstract

Abstract The most common form of cancer among women worldwide and the leading cause of cancer death among black women is breast cancer (BC). Important biological targets in the therapy of cancer, epidermal growth factor receptors (EGFR) have been found to be substantially expressed in cases of triple-negative breast cancer (TNBC). Thus, drugs that focus on this receptor may reduce the incidence 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. Human EGFR structure was obtained from Maestro module version 11.8. Docking of Garcinia kola oil constituents against human EGFR was done using Auto/Vina in Pymol 4.2 while physicochemical and pharmacokinetic parameters were assessed using Qikprop. Phytochemical analysis was carried out with GC-MS. This study revealed the presence of twenty phytocompounds in Garcinia kola oil. Docking of isolated compounds against EGFR showed that 1,2-Benzenediol, 3,5- bis (1,1-dimethyl ethyl)- and Phyto acetate had the best docking scores of -7.309 and -6.326 respectively. Many of the components of Garcinia kola oil may be eligible as oral medications because they met the criteria for drug-likeness while still being within allowable limits. A significant portion of the chemicals in Garcinia kola oil may act as novel EGFR inhibitors and may be a potent anti-breast cancer drug, according to in-silico data from molecular docking scores, binding free energy, projected pIC50 values, and ADMET evaluation. To confirm the oil components of Garcinia kola as an anticancer agent, however, more research is needed.