Metabolite profiling of green algae Halimeda opuntia to target hepatitis C virus-796 polymerase inhibitors assisted by molecular docking
Iman A. M. Abdel-Rahman, Eman Zekry Attia, Omar M. Aly, Hani Saber, Mohammed I. Rushdi, Usama Ramadan Abdelmohsen
Abstract
Ethanol extracts of Caulerpa racemose, Halimeda opuntia, Padina pavonica, Polycladia myrica, and Turbinaria ornata were tested for anti-Hepatitis C virus activity. H. opuntia ethanol extract exhibited activity against hepatitis C virus (HCV) with IC50 value of 7.14 µg/mL. LCHR-ESI-MS metabolite profiling of H. opuntia ethanol extract characterized fifteen metabolites, which were screened for their polymerase inhibitory (HCV-796) binding sites based on molecular docking simulation. Interestingly 4,9-diacetoxtudoteal showed good interaction energies and formed significant interactions with the HCV-796 binding site.
Topics & Concepts
MetaboliteDocking (animal)HalimedaIC50Hepatitis C virusChemistryMetabolite profilingBiologyBiochemistryBotanyVirusIn vitroVirologyAlgaeMedicineVeterinary medicineDrug-Induced Hepatotoxicity and ProtectionMetabolomics and Mass Spectrometry StudiesNatural Products and Biological Research