Therapeutic impact of Garcinia kola-derived compounds against progesterone receptor in breast cancer using molecular docking

Abstract Background This study used molecular docking to examine the therapeutic impact of Garcinia kola-derived compounds against progesterone receptors in breast cancer. Objective The progesterone receptor (PR) is a well-established therapeutic target in managing hormone receptor-positive (HR+) breast tumours. Therefore, molecules that can inhibit PR act as novel breast cancer therapies. Thus, using molecular docking analyses, this study aims to assess the inhibitory impact of Garcinia kola oil components on progesterone receptors in breast cancer. Methods Garcinia kola oil was separated into constituents with the High-Performance Liquid Chromatography (HPLC) protocol via the Agilent Technologies 1200 HPLC series. The Maestro module version 11.8 was used to obtain the structure of the human PR. AutoDock Vina was used to dock the Garcinia kola-derived compounds against PR, and QikProp was used to assess the physicochemical and pharmacokinetic characteristics. Results The numerous results obtained in this study demonstrate the effectiveness of the oil constituents of Bitter kola (GKO). The HPLC findings for the Garcinia kola seeds reveal that Quercetin and Gallic acid exhibited the highest concentration, measuring 18.10 and 16.71 ppm respectively. The outcome of the docking of PR against the Garcinia kola oil compounds revealed a good interaction as Methyl 9-cis, 11-trans-octadecadienoate, Squalene, 8,11-Octadecadienoic acid, methyl ester had the most notable docking values of −14.699 kcal/mol, followed by squalene and 8,11-Octadecadienoic acid, methyl, which had docking values of -10.398 kcal/mol and -8.351 kcal/mol respectively. Conclusions Compounds derived from Garcinia kola oil significantly mitigated breast cancer as revealed by the data from in-silico analyses, especially molecular docking, binding free energy, and predicted pIC₅₀ results. Taken together, Garcinia kola oil could be an innovative therapeutic lead against progesterone receptor-implicated breast cancer.