Arrimage Moléculaire des Triterpènes Isolés de l'Écorce de Vernonia Conferta sur le Cancer de la Peau Médié par les Protéines MRCK Alpha et Bêta: Molecular Docking of Triterpenes Isolated from the Bark of Vernonia conferta on Skin Cancer Mediated by MRCK Alpha and Beta Proteins

Abstract

Introduction: Over the past three decades, reported cases of skin cancer have more than tripled worldwide. This alarming trend reflects the growing prevalence of cancer in general and cutaneous malignancies in particular. While current pharmacological treatments provide partial solutions, their significant toxic side effects remain problematic. To explore novel therapeutic options with improved benefit-risk profiles, we employed computational chemistry to investigate molecular interactions between triterpenes isolated from Vernonia conferta stem bark and two key skin cancer targets: MRCKα and MRCKβ kinases. Materials and Methods: Column chromatography was used to isolate compounds from V. conferta bark. Structural elucidation was achieved through ¹H/¹³C NMR spectroscopy and TLC comparison with authentic samples. The triterpenes were then classified, modeled, and subjected to molecular docking simulations using specialized software. Results: Six triterpenes (1-6) were successfully isolated. Molecular docking revealed that lupane-type triterpenes (A) demonstrated superior binding affinity for MRCKα/MRCKβ kinase inhibition compared to other structural classes, suggesting their potential as inhibitors of these skin cancer-associated proteins. Conclusion: This study identifies lupane-type triterpenes as promising lead compounds for developing novel anti-skin cancer agents targeting MRCK kinases. Further in vitro and in vivo validation of these computational predictions is warranted