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Structure-based drug designing for potential antiviral activity of selected
natural products from Ayurveda against SARS-CoV-2 spike glycoprotein and its
cellular receptor
#MMPMID32656311
Maurya VK
; Kumar S
; Prasad AK
; Bhatt MLB
; Saxena SK
Virusdisease
2020[Jun]; 31
(2
): 179-193
PMID32656311
show ga
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.
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