Holistic investigation of Cotula cinerea essential oil against diabetes: hypoglycemic activity, enzymatic inhibition, GC-MS characterization, ADMET forecasting, MD simulations, and DFT insights
Ouafa Boudebia, Mohammed Larbi Benamor, Lotfi Bourougaa, Yahia Bekkar, Elhafnaoui Lanez, Aicha Adaika, Rania Bouraoui, Kaouther Nesba, Housseyn Chaoua, Salah Eddine Hachani, Lazhar Bechki, Touhami Lanez
Topics & Concepts
AcarboseChemistryMolecular dynamicsDocking (animal)EnzymeStereochemistryBiochemistryPharmacophoreMolecular modelIn vivoBinding affinitiesBinding siteComputational chemistryStructure–activity relationshipMolecular orbitalHomology modelingBiophysicsIn vitroActive siteSasaLead compoundDrugDensity functional theoryDrug discoveryPharmacologyPlasma protein bindingNatural Antidiabetic Agents StudiesComputational Drug Discovery MethodsEssential Oils and Antimicrobial Activity