Browsing by Author "HADDAD, Sarra"
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Item Molecular docking assessment of sesquiterpene lactones from Saussurea lappa as potential anti-melanoma agents(Faculté des Sciences de la Nature et de la Vie et Sciences de la Terre. Université de Ghardaïa, 2024) HADDAD, SarraMelanoma, a deadly skin cancer, is increasing in global incidence. The MAPK pathway, frequently mutated in BRAF and NRAS genes, plays a central role in melanoma progression. Although targeted therapies against this pathway have shown promise, resistance often emerges, which necessitates the exploration of novel agents. The in silico molecular docking method and ADME prediction were used to test nine natural compounds, sesquiterpene lactones, from the medicinal plant Saussurea lappa for their potential as melanoma key pathway inhibitors (NRAS, BRAF, and ERK2). Lappadilactone had the strongest binding affinity, especially to ERK2 equal to -9.5 kcal/mol, outperforming the reference ligand 8XE in binding energy. It formed stabilising interactions within the active site, such as hydrogen bonds and hydrophobic contacts. Dehydrocostus lactone demonstrated significant binding to both BRAF and ERK2 with binding energy of - 8.9 kcal/mol and -8.5 kcal/mol, respectively. ADME predictions showed that the compounds had favourable physicochemical properties, moderate lipophilicity, and high predicted gastrointestinal absorption. These findings suggest that sesquiterpene lactones from Saussurea lappa, particularly Lappadilactone and Dehydrocostus lactone, represent promising natural-based MAPK pathway inhibitors with the potential to be novel targeted therapies against metastatic melanoma.