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Dietary polyphenols mitigate SARS-CoV-2 main protease (Mpro)–Molecular dynamics, molecular mechanics, and density functional theory investigations

Temitope Isaac Adelusi, Abdul-Quddus Kehinde Oyedele, Ojo Emmanuel Monday, Ibrahim Damilare Boyenle, Mukhtar Oluwaseun Idris, Abdeen Tunde Ogunlana, Ashiru Mojeed Ayoola, John Olabode Fatoki, Oladipo Elijah Kolawole, Kehinde Busuyi David, Akintola Adebola Olayemi

2021Journal of Molecular Structure30 citationsDOIOpen Access PDF

Topics & Concepts

Ellagic acidChemistryDocking (animal)PolyphenolMolecular mechanicsAutoDockProteaseVirtual screeningMolecular dynamicsDrug discoveryCoronavirusBinding affinitiesBiochemistryStereochemistryCombinatorial chemistryComputational biologyCoronavirus disease 2019 (COVID-19)PharmacologyEnzymeComputational chemistryInfectious disease (medical specialty)AntioxidantDiseaseBiologyVeterinary medicineReceptorGeneIn silicoMedicinePathologyComputational Drug Discovery MethodsNigella sativa pharmacological applicationsEssential Oils and Antimicrobial Activity
Dietary polyphenols mitigate SARS-CoV-2 main protease (Mpro)–Molecular dynamics, molecular mechanics, and density functional theory investigations | Litcius