SLNSW-Antiviral phytocompounds “ellagic acid” and “(+)-...-TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9086128

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

Full title: 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

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

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Record Identifier: TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9086128

Language: English

Formats: Articles

Publishers: New York: Springer US

Permalink: https://collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9086128

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    Record title

    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

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    TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9086128

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    https://collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9086128

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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

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    https://collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9086128

    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

    Full title

    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

    Author / Creator

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

    Publisher

    New York: Springer US

    Journal title

    Structural chemistry, 2022, Vol.33 (5), p.1445-1465

    Record Identifier

    TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9086128

    Language

    English

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    Articles

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    Amino acids Analysis Binding energy Binding sites Bioavailability Bridelia retusa Chemistry Chemistry and Materials Science Chymotrypsin Computer Applications in Chemistry Coronaviruses Dynamic stability Ellagic acid Energy value Free energy Health aspects Ligands Molecular docking Molecular dynamics Original Research Physical Chemistry Protease Protease inhibitors Proteases Proteins Replication SARS-CoV-2 Sesamin Severe acute respiratory syndrome Severe acute respiratory syndrome coronavirus 2 Statistical models Theoretical and Computational Chemistry Viral diseases

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    TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9086128

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    https://collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9086128

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