About: Structure-based drug designing for potential antiviral activity of selected natural products from Ayurveda against SARS-CoV-2 spike glycoprotein and its cellular receptor

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About: Structure-based drug designing for potential antiviral activity of selected natural products from Ayurveda against SARS-CoV-2 spike glycoprotein and its cellular receptor 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	Structure-based drug designing for potential antiviral activity of selected natural products from Ayurveda against SARS-CoV-2 spike glycoprotein and its cellular receptor
Creator	Bhatt, L Madan, • Maurya, Vimal Prasad, Anil Saxena, Shailendra Swatantra Kumar, •
Source	Medline; PMC
abstract	The recent outbreak of COVID-19 caused by SARS-CoV-2 brought a great global public health and economic concern. SARS-CoV-2 is an enveloped RNA virus, from the genus Betacoronavirus. Although few molecules have been tested and shown some efficacy against SARS-CoV-2 in humans but a safe and cost-effective attachment inhibitors are still required for the treatment of COVID-19. Natural products are gaining attention because of the large therapeutic window and potent antiviral, immunomodulatory, anti-inflammatory, and antioxidant properties. Therefore, this study was planned to screen natural products from Ayurveda that have the potential to modulate host immune system as well as block the virus entry in host cells by interfering its interaction with cellular receptor and may be used to develop an effective and broad-spectrum strategy for the management of COVID-19 as well as other coronavirus infections in coming future. To decipher the antiviral activity of the selected natural products, molecular docking was performed. Further, the drug-likeness, pharmacokinetics and toxicity parameters of the selected natural products were determined. Docking results suggest that curcumin and nimbin exhibits highest interaction with spike glycoprotein (MolDock score − 141.36 and − 148.621 kcal/mole) and ACE2 receptor (MolDock score − 142.647 and − 140.108 kcal/mole) as compared with other selected natural products/drugs and controls. Also, the pharmacokinetics data illustrated that all selected natural products have better pharmacological properties (low molecular weight; no violation of Lipinski rule of five, good absorption profiles, oral bioavailability, good blood–brain barrier penetration, and low toxicity risk). Our study exhibited that curcumin, nimbin, withaferin A, piperine, mangiferin, thebaine, berberine, and andrographolide have significant binding affinity towards spike glycoprotein of SARS-CoV-2 and ACE2 receptor and may be useful as a therapeutic and/or prophylactic agent for restricting viral attachment to the host cells. However, few other natural products like resveratrol, quercetin, luteolin, naringenin, zingiberene, and gallic acid has the significant binding affinity towards ACE2 receptor only and therefore may be used for ACE2-mediated attachment inhibition of SARS-CoV-2.
has issue date	2020-05-24(xsd:dateTime)
bibo:doi	10.1007/s13337-020-00598-8
bibo:pmid	32656311
has license	no-cc
sha1sum (hex)	37e5f0eb332f8a45910ec925c91f6467e2db7e32
schema:url	https://doi.org/10.1007/s13337-020-00598-8
resource representing a document's title	Structure-based drug designing for potential antiviral activity of selected natural products from Ayurveda against SARS-CoV-2 spike glycoprotein and its cellular receptor
has PubMed Central identifier	PMC7245990
has PubMed identifier	32656311
schema:publication	Virusdisease
resource representing a document's body	covid:37e5f0eb332f8a45910ec925c91f6467e2db7e32#body_text
is schema:about of	named entity 'RNA virus' named entity 'illustrated' named entity 'immune system' named entity 'Further' named entity 'natural products' named entity 'restricting' named entity 'pharmacological' named entity 'coronavirus' named entity 'prophylactic' named entity 'Lipinski' named entity 'BUT' named entity 'ANTIVIRAL' named entity 'TOXICITY' named entity 'SPECTRUM' named entity 'PARAMETERS' named entity 'ANTIVIRAL ACTIVITY' named entity 'INHIBITORS' named entity 'ANTI-INFLAMMATORY' named entity 'SIGNIFICANT' named entity 'RULE' named entity 'kcal' named entity 'natural products' named entity 'immunomodulatory' named entity 'caused' named entity 'binding affinity' named entity 'planned' named entity 'attachment' named entity 'therapeutic' named entity 'However' named entity 'selected' named entity 'Therefore' named entity 'natural products' named entity 'tested' named entity 'virus' named entity 'mole' named entity 'antioxidant' named entity 'penetration' named entity 'infections' named entity 'spike' named entity 'molecular weight' named entity 'drug' named entity 'quercetin' named entity 'COVID-19' named entity 'ACE2 receptor' named entity 'ACE2' named entity 'kcal' named entity 'COVID' named entity 'antiviral' named entity 'luteolin' named entity 'anti-inflammatory' named entity 'antioxidant properties' named entity 'natural products' named entity 'natural products' named entity 'naringenin' named entity 'curcumin' named entity 'COVID' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'kcal' named entity 'SARS-CoV-2' named entity 'gallic acid' named entity 'antiviral activity' named entity 'natural products' named entity 'Ayurveda' named entity 'cells' named entity 'antiviral agents' named entity 'curcumin' named entity 'quercetin' named entity 'naringenin' named entity 'arbidol' named entity 'zingiberene' named entity 'bond energy' named entity 'fever' named entity 'excretion' named entity 'chills' named entity 'ACE2'

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