About: Screening of Chloroquine, Hydroxychloroquine and its derivatives for their binding affinity to multiple SARS-CoV-2 protein drug targets

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About: Screening of Chloroquine, Hydroxychloroquine and its derivatives for their binding affinity to multiple SARS-CoV-2 protein drug targets Goto Sponge NotDistinct Permalink

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

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Screening of Chloroquine, Hydroxychloroquine and its derivatives for their binding affinity to multiple SARS-CoV-2 protein drug targets
Creator	Devanathan, Vasudharani Nimgampalle, Mallikarjuna Saxena, Ambrish
Source	Medline; PMC
abstract	Recently Chloroquine and its derivative Hydroxychloroquine have garnered enormous interest amongst the clinicians and health authorities’ world over as a potential treatment to contain COVID-19 pandemic. The present research aims at investigating the therapeutic potential of Chloroquine and its potent derivative Hydroxychloroquine against SARS-CoV-2 viral proteins. At the same time screening was performed for some chemically synthesized derivatives of Chloroquine and compared their binding efficacy with chemically synthesized Chloroquine derivatives through in silico approaches. For the purpose of the study, some essential viral proteins and enzymes were selected that are implicated in SARS-CoV-2 replication and multiplication as putative drug targets. Chloroquine, Hydroxychloroquine, and some of their chemically synthesized derivatives, taken from earlier published studies were selected as drug molecules. We have conducted molecular docking and related studies between Chloroquine and its derivatives and SARS-CoV-2 viral proteins, and the findings show that both Chloroquine and Hydroxychloroquine can bind to specific structural and non-structural proteins implicated in the pathogenesis of SARS-CoV-2 infection with different efficiencies. Our current study also shows that some of the chemically synthesized Chloroquine derivatives can also potentially inhibit various SARS-CoV-2 viral proteins by binding to them and concomitantly effectively disrupting the active site of these proteins. These findings bring into light another possible mechanism of action of Chloroquine and Hydroxychloroquine and also pave the way for further drug repurposing and remodeling. Communicated by Ramaswamy H. Sarma
has issue date	2020-06-24(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1782265
bibo:pmid	32579059
has license	no-cc
sha1sum (hex)	41aec6b23d78aea689089704852dca6f948e0231
schema:url	https://doi.org/10.1080/07391102.2020.1782265
resource representing a document's title	Screening of Chloroquine, Hydroxychloroquine and its derivatives for their binding affinity to multiple SARS-CoV-2 protein drug targets
has PubMed Central identifier	PMC7332874
has PubMed identifier	32579059
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:41aec6b23d78aea689089704852dca6f948e0231#body_text
is schema:about of	named entity 'SARS-COV-2 REPLICATION' named entity 'RECENTLY' named entity 'BINDING' named entity 'RELATED' named entity 'DIFFERENT' named entity 'THERAPEUTIC' named entity 'SARS-CoV-2' named entity 'Hydroxychloroquine' named entity 'Chloroquine' named entity 'mechanism of action' named entity 'drug repurposing' named entity 'Hydroxychloroquine' named entity 'infection' named entity 'Hydroxychloroquine' named entity 'SARS-CoV-2' named entity 'drug molecules' named entity 'drug targets' named entity 'protein drug' named entity 'Hydroxychloroquine' named entity 'ACE2' named entity 'Non-structural Protein' named entity 'Scholz' named entity 'broad-spectrum' named entity 'NSP3' named entity 'toxicity' named entity 'protease' named entity 'Chloroquine' named entity 'SARS-CoV-2' named entity 'binding affinities' named entity 'Chloroquine' named entity 'Chloroquine' named entity 'Chloroquine' named entity 'PDB' named entity 'kcal' named entity 'protein' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'Chloroquine' named entity 'Chloroquine' named entity 'protease' named entity 'Chloroquine' named entity 'endosomal' named entity 'viral protein' named entity 'hydrogen bonds' named entity 'PcP' named entity 'Chloroquine' named entity 'SARS-CoV-2' named entity 'Chloroquine' named entity 'host cell' named entity 'Chloroquine' named entity 'liganded' named entity 'Pymol' named entity 'water molecules' named entity 'dyspnea' named entity 'virus receptor' named entity 'hydrogen bonds' named entity 'infection' named entity 'Azithromycin' named entity 'kcal' named entity 'protein' named entity 'Chloroquine' named entity 'Chloroquine' named entity 'drug targets' named entity 'Chloroquine' named entity 'protein' named entity 'hydrogen donor' named entity 'protein' named entity 'Chloroquine' named entity 'AutoDock' named entity 'Chloroquine' named entity 'Molecular weight' named entity 'Chloroquine' named entity 'binding affinity' named entity 'enzyme' named entity 'SARS-CoV-2' named entity 'kcal' named entity 'replicase' named entity 'replicase' named entity 'SARS-CoV-2'

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