Caffeic acid derivatives (CAFDs) as inhibitors of SARS-CoV-2: CAFDs-based functional foods as a potential alternative approach to combat COVID-19.

Antiviral Agents / pharmacology Arbutin / analogs & derivatives Binding Sites Caffeic Acids / pharmacology Functional Food Glucosides / pharmacology Molecular Docking Simulation Molecular Dynamics Simulation SARS-CoV-2 / drug effects Spike Glycoprotein, Coronavirus / antagonists & inhibitors
Bioactive phytochemicals COVID-19 Caffeic acid derivative SARS-CoV-2

Journal

Phytomedicine : international journal of phytotherapy and phytopharmacology
ISSN: 1618-095X
Titre abrégé: Phytomedicine
Pays: Germany
ID NLM: 9438794

Informations de publication

Date de publication:
May 2021
Historique:
received: 19 04 2020
revised: 19 07 2020
accepted: 19 08 2020
pubmed: 20 9 2020
medline: 29 4 2021
entrez: 19 9 2020
Statut: ppublish

Résumé

SARS-CoV-2, an emerging strain of coronavirus, has affected millions of people from all the continents of world and received worldwide attention. This emerging health crisis calls for the urgent development of specific therapeutics against COVID-19 to potentially reduce the burden of this emerging pandemic. This study aims to evaluate the anti-viral efficacy of natural bioactive entities against COVID-19 via molecular docking and molecular dynamics simulation. A library of 27 caffeic-acid derivatives was screened against 5 proteins of SARS-CoV-2 by using Molegro Virtual Docker 7 to obtain the binding energies and interactions between compounds and SARS-CoV-2 proteins. ADME properties and toxicity profiles were investigated via www.swissadme.ch web tools and Toxtree respectively. Molecular dynamics simulation was performed to determine the stability of the lead-protein interactions. Our obtained results has uncovered khainaoside C, 6-O-Caffeoylarbutin, khainaoside B, khainaoside C and vitexfolin A as potent modulators of COVID-19 possessing more binding energies than nelfinavir against COVID-19 M This study will hopefully pave a way for development of phytonutrients-based antiviral therapeutic for treatment or prevention of COVID-19 and further studies are recommended to evaluate the antiviral effects of these phytochemicals against SARS-CoV-2 in in vitro and in vivo models.

Sections du résumé

BACKGROUND BACKGROUND
SARS-CoV-2, an emerging strain of coronavirus, has affected millions of people from all the continents of world and received worldwide attention. This emerging health crisis calls for the urgent development of specific therapeutics against COVID-19 to potentially reduce the burden of this emerging pandemic.
PURPOSE OBJECTIVE
This study aims to evaluate the anti-viral efficacy of natural bioactive entities against COVID-19 via molecular docking and molecular dynamics simulation.
METHODS METHODS
A library of 27 caffeic-acid derivatives was screened against 5 proteins of SARS-CoV-2 by using Molegro Virtual Docker 7 to obtain the binding energies and interactions between compounds and SARS-CoV-2 proteins. ADME properties and toxicity profiles were investigated via www.swissadme.ch web tools and Toxtree respectively. Molecular dynamics simulation was performed to determine the stability of the lead-protein interactions.
RESULTS RESULTS
Our obtained results has uncovered khainaoside C, 6-O-Caffeoylarbutin, khainaoside B, khainaoside C and vitexfolin A as potent modulators of COVID-19 possessing more binding energies than nelfinavir against COVID-19 M
CONCLUSION CONCLUSIONS
This study will hopefully pave a way for development of phytonutrients-based antiviral therapeutic for treatment or prevention of COVID-19 and further studies are recommended to evaluate the antiviral effects of these phytochemicals against SARS-CoV-2 in in vitro and in vivo models.

Identifiants

DOI: 10.1016/j.phymed.2020.153310 PMID: 32948420 PMC: PMC7442560
pubmed: 32948420
pii: S0944-7113(20)30142-2
doi: 10.1016/j.phymed.2020.153310
pmc: PMC7442560
pii:
doi:

Substances chimiques

6'-O-caffeoylarbutin 0
Antiviral Agents 0
Caffeic Acids 0
Glucosides 0
Spike Glycoprotein, Coronavirus 0
calceolarioside B 0
spike protein, SARS-CoV-2 0
Arbutin C5INA23HXF
caffeic acid U2S3A33KVM

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

153310

Informations de copyright

Copyright © 2020 Elsevier GmbH. All rights reserved.

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Auteurs

Şevki Adem (Ş)

Department of Chemistry, Faculty of Sciences, Çankırı Karatekin University, 18100 Çankırı, Turkey.

Volkan Eyupoglu (V)

Department of Chemistry, Faculty of Sciences, Çankırı Karatekin University, 18100 Çankırı, Turkey.

Iqra Sarfraz (I)

Cell and Molecular Biology Lab, Department of Zoology, Faculty of Life Sciences, Government College University Faisalabad, 38000 Faisalabad, Pakistan.

Azhar Rasul (A)

Cell and Molecular Biology Lab, Department of Zoology, Faculty of Life Sciences, Government College University Faisalabad, 38000 Faisalabad, Pakistan. Electronic address: drazharrasul@gmail.com.

Ameer Fawad Zahoor (AF)

Department of Chemistry, Faculty of Life Sciences, Government College University Faisalabad, 38000 Faisalabad, Pakistan.

Muhammad Ali (M)

Vice Chancellor, Quaid-e-Azam University (QAU), Islamabad.

Mohnad Abdalla (M)

Key Laboratory of Chemical Biology (Ministry of Education), Department of Pharmaceutics, School of Pharmaceutical Sciences, Cheeloo College of Medicine, Shandong University, 44 Cultural West Road, Shandong Province 250012, PR China.

Ibrahim M Ibrahim (IM)

Biophysics Department, Faculty of Sciences, Cairo University, Giza, 12613, Egypt.

Abdo A Elfiky (AA)

Biophysics Department, Faculty of Sciences, Cairo University, Giza, 12613, Egypt.

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Classifications MeSH

questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Utilisations thérapeutiques › Anti-infectieux › Antiviraux › Caffeic acid derivatives (CAFDs) as inhibitors...
questionsmedicales.fr › Glucides › Hétérosides › Glucosides › Arbutoside › Caffeic acid derivatives (CAFDs) as inhibitors...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Sites de fixation › Caffeic acid derivatives (CAFDs) as inhibitors...
questionsmedicales.fr › Composés chimiques organiques › Acides carboxyliques › Acides carbocycliques › Cinnamates › Acides caféiques › Caffeic acid derivatives (CAFDs) as inhibitors...
questionsmedicales.fr › Aliments et boissons › Aliments › Aliment fonctionnel › Caffeic acid derivatives (CAFDs) as inhibitors...
questionsmedicales.fr › Glucides › Hétérosides › Glucosides › Caffeic acid derivatives (CAFDs) as inhibitors...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Caffeic acid derivatives (CAFDs) as inhibitors...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Caffeic acid derivatives (CAFDs) as inhibitors...
questionsmedicales.fr › Virus › Virus à ARN › Virus à ARN à brin positif › Nidovirales › Coronaviridae › Coronavirus › Betacoronavirus › Virus du SRAS › SARS-CoV-2 › Caffeic acid derivatives (CAFDs) as inhibitors...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines virales › Protéines virales structurales › Protéines de l'enveloppe virale › Protéines de fusion virale › Glycoprotéine de spicule des coronavirus › Caffeic acid derivatives (CAFDs) as inhibitors...