Mapping Protein Targets of Carnosol, a Molecule Identified in Rosmarinus officinalis: In Silico Docking Studies and Network Pharmacology

Carnosol is a natural diterpene present in Rosmarinus officinalis L. (rosemary) with anti-tumor and anti-inflammatory properties. Despite its importance, the pharmacological mechanisms underlying interactions between carnosol human targets are still unclear. The goal was to identify plausible target for network pharmacology. Rosemary analyzed using HPLC-QTOF-MS/MS. Potential were identified docking public database (CTD). screened against 708 proteins AutoDock Vina, affinity values used as prioritization criteria. set uploaded WebGestalt obtain Gene Ontology (GO) KEGG pathway enrichment analysis. HPLC-QTOF-MS/MS analyses allowed tentative annotation of nine chemicals, being most ionized. There 53 carnosol, 20 virtual screening, including Hsp90α (−10.9 kcal/mol), AKR1C3 (−10.4 Hsp90β 33 from CTD. potential PPI molecular HSP90AA1, MAPK1, MAPK3, CAT, JUN, AHR, CASP3. GO terms pathways analysis found that closely related infection (Chagas, influenza A, toxoplasmosis, pertussis) inflammation (IL-17 TNF signaling Th-17 cell differentiation). These results demonstrated may induce an immuno-inflammatory response.