Evaluation of Berberis vulgaris Phytochemicals for Targeting PIM1 Kinase in Prostate Cancer: An In silico Approach

Abstract

Background: PIM1 kinase is a serine/threonine kinase known for its excessive production in various human cancers, particularly prostate cancer. This enzyme promotes prostate cancer development by adding phosphate groups to cellular components, preventing programmed cell death (apoptosis), and facilitating cell cycle progression. Thus, PIM1 kinase could serve as a therapeutic target for the treatment of prostate cancer. Phytochemicals present in Berberis vulgaris possess anti-cancerous properties. Current study investigated the phytochemicals present in Berberis which could inhibit PIM1 kinase, thus serving as a drug candidate. Methods: In this study, various computational tools were employed to assess the potential of phytochemicals present in the root extract of B. vulgaris. The work employed computational tools- molecular docking, pharmacokinetics, ADME, toxicity, and biological activity prediction to elucidate top potent phytochemicals. Results: The computational analysis revealed promising potential in the phytochemicals found in B. vulgaris, particularly berberine, columbamine, isocorydine, and oxyberberine, as inhibitors of PIM1 kinases. This suggests that these root extract compounds of B. vulgaris may serve as an effective anti-cancer agent by inhibiting PIM1 kinase activity. Conclusion: The identified compounds, berberine, columbamine, isocorydine, and oxyberberine, show promising candidates for further research and development of anti-cancer therapies targeting PIM1. They showed good docking scores and drug-likeness properties and exhibited biological activity of anticarcinogenic, antineoplastic, Pim1 kinase inhibitor, and Prostate cancer treatment.