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Characteristics of flavonoids as potent MERS-CoV 3C-like protease inhibitors

Title
Characteristics of flavonoids as potent MERS-CoV 3C-like protease inhibitors
Authors
Jo S.Kim H.Kim S.Shin D.H.Kim M.-S.
Ewha Authors
신동해김수원김미선
SCOPUS Author ID
신동해scopus; 김수원scopus
Issue Date
2019
Journal Title
Chemical Biology and Drug Design
ISSN
1747-0277JCR Link
Citation
Chemical Biology and Drug Design vol. 94, no. 6, pp. 2023 - 2030
Keywords
flavonoidFRETinhibitory compoundsMERS-CoVMERS-CoV 3CLpro
Publisher
Blackwell Publishing Ltd
Indexed
SCI; SCIE; SCOPUS scopus
Document Type
Article
Abstract
Middle East respiratory syndrome-coronavirus (MERS-CoV) is a zoonotic virus transmitted between animals and human beings. It causes MERS with high mortality rate. However, no vaccine or specific treatment is currently available. Since antiviral activity of some flavonoids is known, we applied a flavonoid library to probe inhibitory compounds against MERS-CoV 3C-like protease (3CLpro). Herbacetin, isobavachalcone, quercetin 3-β-d-glucoside and helichrysetin were found to block the enzymatic activity of MERS-CoV 3CLpro. The binding of the four flavonoids was also confirmed independently using a tryptophan-based fluorescence method. The systematic comparison of the binding affinity of flavonoids made it possible to infer their scaffolds and functional groups required to bind with MERS-CoV 3CLpro. An induced-fit docking analysis revealed that S1 and S2 sites play a role in interaction with flavonoids. The experimental and computational study showed that flavonol and chalcone are favourite scaffolds to bind with the catalytic site of MERS-CoV 3CLpro. It was also deduced that some flavonoid derivatives with hydrophobic or carbohydrate attached to their core structures have a good inhibitory effect. Therefore, we suggest that flavonoids with these characteristics can be used as templates to develop potent MERS-CoV 3CLpro inhibitors. © 2019 John Wiley & Sons A/S.
DOI
10.1111/cbdd.13604
Appears in Collections:
약학대학 > 약학과 > Journal papers
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