About: Antimalarial-agent artemisinin and derivatives portray more potent binding to Lys353 and Lys31-binding hotspots of SARS-CoV-2 spike protein than hydroxychloroquine: potential repurposing of artenimol for COVID-19

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About: Antimalarial-agent artemisinin and derivatives portray more potent binding to Lys353 and Lys31-binding hotspots of SARS-CoV-2 spike protein than hydroxychloroquine: potential repurposing of artenimol for COVID-19 Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.inria.fr associated with source document(s)

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Antimalarial-agent artemisinin and derivatives portray more potent binding to Lys353 and Lys31-binding hotspots of SARS-CoV-2 spike protein than hydroxychloroquine: potential repurposing of artenimol for COVID-19
Creator	Chemat, Smain Sehailia, Moussa
Source	Medline; PMC
abstract	Medicinal herbs have proved along history to be a source of multiple cures. In this paper, we demonstrate how hydroxychloroquine can act as a good inhibitor of SARS-CoV-2 Spike protein receptor-binding-domain using molecular docking studies. We also unveil how hydroxychloroquine can interfere in the prevention of Lys353 in hACE2 from interacting with the corresponding binding hotspot present on the Spike protein. Further screening of artemisinin & derived compounds produced better Vina docking score than hydroxychloroquine (-7.1 kcal mol(−1) for artelinic acid vs. −5.5 kcal mol(−1) for hydroxychloroquine). Artesunate, artemisinin and artenimol, showed two mode of interactions with Lys353 and Lys31 binding hotspots of the Spike protein. Molecular dynamics analysis confirmed that the formed complexes are able to interact and remain stable in the active site of their respective targets. Given that these molecules are effective antivirals with excellent safety track records in humans against various ailment, we recommend their potential repurposing for the treatment of SARS-CoV-2 patients after successful clinical studies. In addition, an extraction protocol for artemisinin from Artemisia annua L. is proposed in order to cope with the potential urgent global demand. Communicated by Ramaswamy H. Sarma
has issue date	2020-07-22(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1796809
bibo:pmid	32696720
has license	no-cc
sha1sum (hex)	c55eb61f66f88f67216e31c02aa6f7be4ed6b272
schema:url	https://doi.org/10.1080/07391102.2020.1796809
resource representing a document's title	Antimalarial-agent artemisinin and derivatives portray more potent binding to Lys353 and Lys31-binding hotspots of SARS-CoV-2 spike protein than hydroxychloroquine: potential repurposing of artenimol for COVID-19
has PubMed Central identifier	PMC7441758
has PubMed identifier	32696720
schema:publication	Journal of biomolecular structure & dynamics
resource representing a document's body	covid:c55eb61f66f88f67216e31c02aa6f7be4ed6b272#body_text
is schema:about of	named entity 'interacting' named entity 'protein' named entity 'Artesunate' named entity 'SARS-CoV-2' named entity 'repurposing' named entity 'effective' named entity 'artemisinin' named entity 'stable' named entity 'demonstrate' named entity 'interact' named entity 'interfere' named entity 'safety' named entity 'hotspots' named entity 'active site' named entity 'artemisinin' named entity 'artemisinin' named entity 'artenimol' named entity 'Spike protein' named entity 'receptor' named entity '7.1' named entity 'COVID' named entity 'hydroxychloroquine' named entity 'artemisinin' named entity 'mechanism of action' named entity 'artemisinin' named entity 'artemisinin' named entity 'motif' named entity 'HCQ' named entity 'binding pocket' named entity 'SARS-CoV-2' named entity 'pathogenesis' named entity 'artesunate' named entity 'azithromycin' named entity 'clinical trials' named entity 'ligand' named entity 'protein complex' named entity 'vesicular stomatitis' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'Vero E6 cells' named entity 'SARS-CoV-2' named entity 'HCQ' named entity 'human herpes virus' named entity 'SARS-CoV-2' named entity 'cardiotoxic' named entity 'hydrogen atoms' named entity 'HepG2' named entity 'side-chain' named entity 'hydrophilic' named entity 'HCQ' named entity 'Artemisinin' named entity 'interact' named entity 'artemisinin' named entity 'arteether' named entity 'inhibition constant' named entity 'receptor binding domain' named entity 'particle size distribution' named entity 'protein' named entity 'water solubility' named entity 'hydrogen' named entity 'protein' named entity 'HCMV' named entity 'VMD' named entity 'fibroblasts' named entity 'artesunate' named entity '5.6' named entity 'virus replication' named entity 'molecule' named entity 'adsorption' named entity 'ethyl acetate' named entity 'molecular docking' named entity '3CLpro' named entity 'Figure 8' named entity 'viral replication' named entity 'nonpolar' named entity 'artemisinin' named entity 'nucleic acids' named entity 'motif' named entity 'B-cell' named entity 'molecule'

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