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Molecular docking assessment of sesquiterpene lactones from Saussurea lappa as potential anti-melanoma agents

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dc.contributor.author HADDAD, Sarra
dc.date.accessioned 2024-07-14T18:31:55Z
dc.date.available 2024-07-14T18:31:55Z
dc.date.issued 2024
dc.identifier.uri https://dspace.univ-ghardaia.edu.dz/xmlui/handle/123456789/8440
dc.description.abstract Melanoma, 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.‎ EN_en
dc.language.iso fr EN_en
dc.publisher Faculté des Sciences de la Nature et de la Vie et Sciences de la Terre. Université de Ghardaïa EN_en
dc.subject melanoma, MAPK pathway, molecular docking, ADME, sesquiterpene lactones, Saussurea lappa.‎ EN_en
dc.subject mélanome, voie MAPK, Docking moléculaire, ADME, lactones sesquiterpéniques, ‎Saussurea ‎lappa. EN_en
dc.title Molecular docking assessment of sesquiterpene lactones from Saussurea lappa as potential anti-melanoma agents EN_en


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