Molecular docking of Vernonia conferta stem bark isolated triterpenes on MRCK alpha- and beta-protein-mediated skin cancer

Abstract

Introduction: Over the last thirty years, the number of new cases of skin cancer has more than tripled. This observation is a warning sign for the increasing prevalence of cancer in general and skin cancer in particular. Current drug treatments offer some solutions. However, there are still many toxic effects. In an attempt to provide new therapeutic solutions for treating skin cancer with an improved risk-benefit ratio, we used theoretical chemistry to investigate the possible molecular interactions that could be established between triterpenes isolated from the stem bark of Vernonia conferta and MRCKα/MRCKβ, two proteins involved in the development of skin cancer.

Materials and methods: Phytochemicals were isolated by column chromatography and structures determined by spectroscopic analysis (1H and 13C NMR) and TLC comparisons. Triterpene skeletons were selected, drawn and molecular docked using
dedicated software.

Results: Six triterpenes (1-6) have been isolated from the stem bark of V. conferta. Molecular docking showed that lupane-type triterpenes (A) would be better ligands for the inhibition of the action of MRCKα and MRCKβ protein kinases, which are involved
in the development of certain skin cancers.

Conclusion: We investigated the possible interactions between triterpenes isolated from the stem bark of Vernonia conferta and MRCKα/MRCKβ, two proteins involved in skin cancer development. It appears that lupan-type (A) triterpenes would be better ligands for inhibiting the action of MRCKα and MRCKβ protein kinases.