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Antiviral phytocompounds “ellagic acid” and “(+)-sesamin” of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction

Abd. Kakhar Umar, James H. Zothantluanga, Keerthic Aswin, Saipul Maulana, Muhammad Sulaiman Zubair, H. Lalhlenmawia, Mithun Rudrapal, Dipak Chetia

2022Structural Chemistry54 citationsDOIOpen Access PDF

Topics & Concepts

ChemistryEllagic acidMolecular dynamicsDocking (animal)SesaminMolecular mechanicsBiochemistryComputational chemistryPolyphenolAntioxidantFood scienceNursingMedicinePomegranate: compositions and health benefitsMetal complexes synthesis and propertiesComputational Drug Discovery Methods
Antiviral phytocompounds “ellagic acid” and “(+)-sesamin” of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction | Litcius