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Antifungal activity of the essential oil of Pelargonium graveolens. Molecular docking, molecular dynamics, DFT, and in silico ADMET studies of five derivatives

Sara Grine, Faïza Taïbi, Malika Berredjem, Ali Dekir, Fouzia Benaliouche, Khadidja Otmane Rachedi, Anissa Acidi, Nasır Iqbal, Ajmal R. Bhat, Vidya Niranjan, C Lavanya, Noureddine Soltani

2023Journal of Molecular Structure20 citationsDOI

Topics & Concepts

In silicoChemistryDocking (animal)AntifungalMolecular dynamicsStereochemistryBiochemistryComputational chemistryMicrobiologyBiologyGeneMedicineNursingEssential Oils and Antimicrobial ActivityPsidium guajava Extracts and ApplicationsPhytochemicals and Antioxidant Activities
Antifungal activity of the essential oil of Pelargonium graveolens. Molecular docking, molecular dynamics, DFT, and in silico ADMET studies of five derivatives | Litcius