Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study

© 2016 Elsevier B.V. Hand foot and mouth disease (HFMD) epidemic has occurred in many countries. Coxsackievirus A16 (CV-A16) and Enterovirus A71 (EV-A71) are the main causes of HFMD. Up to now, there are no anti-HFMD drugs available. Rupintrivir, a broad-spectrum inhibitor, is a drug candidate for H...

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Main Authors: Jetsadawisut W., Nutho B., Meeprasert A., Rungrotmongkol T., Kungwan N., Wolschann P., Hannongbua S.
Format: Journal
Published: 2017
Online Access:https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84988473760&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/41258
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-412582017-09-28T04:20:13Z Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study Jetsadawisut W. Nutho B. Meeprasert A. Rungrotmongkol T. Kungwan N. Wolschann P. Hannongbua S. © 2016 Elsevier B.V. Hand foot and mouth disease (HFMD) epidemic has occurred in many countries. Coxsackievirus A16 (CV-A16) and Enterovirus A71 (EV-A71) are the main causes of HFMD. Up to now, there are no anti-HFMD drugs available. Rupintrivir, a broad-spectrum inhibitor, is a drug candidate for HFMD treatment, while other HFMD inhibitors designed from several studies have a relatively low efficiency. Therefore, in this work we aim to study the binding mechanisms of rupintrivir and a peptidic α,β-unsaturated ethyl ester (SG85) against both CV-A16 and EV-A71 3C proteases (3C pro ) using all-atoms molecular dynamics simulation. The obtained results indicate that SG85 shows a stronger binding affinity than rupintrivir against CV-A16. Both inhibitors exhibit a comparable affinity against EV-A71 3C pro . The molecular information of the binding of the two inhibitors to the proteases will be elucidated. Thus, it is implied that these two compounds may be used as leads for further anti-HFMD drug design and development. 2017-09-28T04:20:13Z 2017-09-28T04:20:13Z 2016-12-01 Journal 03014622 2-s2.0-84988473760 10.1016/j.bpc.2016.09.005 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84988473760&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/41258
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
description © 2016 Elsevier B.V. Hand foot and mouth disease (HFMD) epidemic has occurred in many countries. Coxsackievirus A16 (CV-A16) and Enterovirus A71 (EV-A71) are the main causes of HFMD. Up to now, there are no anti-HFMD drugs available. Rupintrivir, a broad-spectrum inhibitor, is a drug candidate for HFMD treatment, while other HFMD inhibitors designed from several studies have a relatively low efficiency. Therefore, in this work we aim to study the binding mechanisms of rupintrivir and a peptidic α,β-unsaturated ethyl ester (SG85) against both CV-A16 and EV-A71 3C proteases (3C pro ) using all-atoms molecular dynamics simulation. The obtained results indicate that SG85 shows a stronger binding affinity than rupintrivir against CV-A16. Both inhibitors exhibit a comparable affinity against EV-A71 3C pro . The molecular information of the binding of the two inhibitors to the proteases will be elucidated. Thus, it is implied that these two compounds may be used as leads for further anti-HFMD drug design and development.
format Journal
author Jetsadawisut W.
Nutho B.
Meeprasert A.
Rungrotmongkol T.
Kungwan N.
Wolschann P.
Hannongbua S.
spellingShingle Jetsadawisut W.
Nutho B.
Meeprasert A.
Rungrotmongkol T.
Kungwan N.
Wolschann P.
Hannongbua S.
Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study
author_facet Jetsadawisut W.
Nutho B.
Meeprasert A.
Rungrotmongkol T.
Kungwan N.
Wolschann P.
Hannongbua S.
author_sort Jetsadawisut W.
title Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study
title_short Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study
title_full Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study
title_fullStr Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study
title_full_unstemmed Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study
title_sort susceptibility of inhibitors against 3c protease of coxsackievirus a16 and enterovirus a71 causing hand, foot and mouth disease: a molecular dynamics study
publishDate 2017
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84988473760&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/41258
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