About: Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach

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About: Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach Goto Sponge NotDistinct Permalink

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

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach
Creator	Joseph, Jerrine Raja, Kavitha Sebastine, Irudhayasamy Kumar Enmozhi, Sukanth
Source	Medline; PMC
abstract	SARS-CoV-2 virus which caused the global pandemic the Coronavirus Disease- 2019 (COVID-2019) has infected about 1,203,959 patients and brought forth death rate about 64,788 among 206 countries as mentioned by WHO in the month of April 2020. The clinical trials are underway for Remdesivir, an investigational anti-viral drug from Gilead Sciences. Antimalarial drugs such as Chloroquine and Hydroxychloroquine derivatives are being used in emergency cases; however, they are not suitable for patients with conditions like diabetes, hypertension and cardiac issues. The lack of availability of approved treatment for this disease calls forth the scientific community to find novel compounds with the ability to treat it. This paper evaluates the compound Andrographolide from Andrographis paniculata as a potential inhibitor of the main protease of SARS-COV-2 (Mpro) through in silico studies such as molecular docking, target analysis, toxicity prediction and ADME prediction. Andrographolide was docked successfully in the binding site of SARS-CoV-2 Mpro. Computational approaches also predicts this molecule to have good solubility, pharmacodynamics property and target accuracy. This molecule also obeys Lipinski’s rule, which makes it a promising compound to pursue further biochemical and cell based assays to explore its potential for use against COVID-19. Communicated by Ramaswamy H. Sarma
has issue date	2020-05-05(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1760136
bibo:pmid	32329419
has license	no-cc
sha1sum (hex)	ec3adb9913dd52360315db395b8a72394a551acb
schema:url	https://doi.org/10.1080/07391102.2020.1760136
resource representing a document's title	Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach
has PubMed Central identifier	PMC7212536
has PubMed identifier	32329419
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:ec3adb9913dd52360315db395b8a72394a551acb#body_text
is schema:about of	named entity 'prediction' named entity 'molecule' named entity 'This' named entity 'cell' named entity 'toxicity' named entity 'Disease' named entity 'virus' named entity 'cases' named entity 'pandemic' named entity 'inhibitor' named entity 'SARS-CoV-2' named entity 'infected' named entity 'COVID' named entity 'binding site' named entity 'patients' named entity 'anti-viral drug' named entity 'potential' named entity 'anti-viral drug' named entity 'protease' named entity 'Andrographis paniculata' named entity 'solubility' named entity 'Gilead Sciences' named entity 'global pandemic' named entity 'Andrographolide' named entity 'protease' named entity 'Kcal' named entity 'cytochromes' named entity 'toxicity' named entity 'salt bridge' named entity 'fatty acids' named entity 'hERG' named entity 'Andrographolide' named entity 'Kinase' named entity 'CYP2C9' named entity 'p-gp' named entity 'protease' named entity 'DENV' named entity 'small molecules' named entity 'receptor' named entity 'crystal structure' named entity 'intermediate host' named entity 'small molecule' named entity 'infection' named entity 'LOAEL' named entity 'biological systems' named entity 'neuropsychiatric' named entity 'SARS-CoV-2 virus' named entity 'viral outbreak' named entity 'antiviral' named entity 'diabetic' named entity 'Kcal' named entity 'ligands' named entity 'ligand' named entity 'dengue' named entity 'Andrographolide' named entity 'anti-convulsant' named entity 'coronavirus 2019' named entity 'hepatotoxicity' named entity 'virus' named entity 'obesity' named entity 'Unani' named entity 'Andrographolide' named entity 'Kcal' named entity 'solubility' named entity 'Medicinal Chemistry' named entity 'Kcal' named entity 'Kcal' named entity 'ATP' named entity 'ACE2' named entity 'Andrographis paniculata' named entity 'antibodies' named entity 'immune response' named entity 'toxicity' named entity 'Andrographolide' named entity 'anti-inflammatory' named entity 'SARS-CoV-2' named entity 'toxicity' named entity 'diabetic patients'

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