Abstract:
:Present research reports the molecular docking analysis of 2019-nCoV inhibition by antiviral compounds from marine natural resources. For this study, the structure of ligand (antiviral compound) and 2019-nCoV main protease (Mpro) was received from the databases of PubChem and Protein Data Bank (PDB), respectively. Molecular Docking was performed by Autodock version 4.2.6 software. Eight antiviral compounds identified showed inhibitory activities against novel 2019-nCoV protease. Of these compounds, Esculetin ethyl ester (-8.42 kcal/mol) from Marine Sponges Axinella cf. corrugata, has the strongest interaction with the protease enzyme of 2019-nCoV and it may be considered as an effective 2019-nCoV antiprotease drug.
journal_name
Nat Prod Resjournal_title
Natural product researchauthors
Vijayaraj R,Altaff K,Rosita AS,Ramadevi S,Revathy Jdoi
10.1080/14786419.2020.1791115subject
Has Abstractpub_date
2020-07-09 00:00:00pages
1-5eissn
1478-6419issn
1478-6427pub_type
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