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Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations

In this study, the interaction of seven potential inhibitors in complex with SARS-CoV-2's M protease (M-pro) is modelled and optimized using ONIOM (Own N-layered Integrated molecular Orbital and molecular Mechanics; QM/MM) approach. Density functional theory is used for the small system and Uni...

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Main Authors: Monajemi, Hadieh, Zain, Sharifuddin M.
Format: Article
Published: SAGE Publications 2021
Subjects:
QD Chemistry
Online Access:http://eprints.um.edu.my/26896/
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spelling my.um.eprints.268962022-04-29T00:21:33Z http://eprints.um.edu.my/26896/ Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations Monajemi, Hadieh Zain, Sharifuddin M. QD Chemistry In this study, the interaction of seven potential inhibitors in complex with SARS-CoV-2's M protease (M-pro) is modelled and optimized using ONIOM (Own N-layered Integrated molecular Orbital and molecular Mechanics; QM/MM) approach. Density functional theory is used for the small system and Universal Force Field is used for the rest of the molecule with ONIOM (m062x/6-311++G (d,p):UFF) model chemistry. The seven inhibitors that are used in this study are N3, ebselen, disulfiram, tideglusib, carmofur, shikonin and PX-12. The calculated interaction energy between the inhibitor and M(pro)shows a strong inhibition of M(pro)activity with N3, ebselen as well as PX-12 inhibitors. The two former inhibitors are previously reported as strong inhibitors; however, the strong inhibition effect of PX-12 has not been previously reported. The results of this study can provide useful insight into designing an effective inhibitor drug for SARS-nCoV, suggesting a better inhibition from PX-12 than ebselen. SAGE Publications 2021-02 Article PeerReviewed Monajemi, Hadieh and Zain, Sharifuddin M. (2021) Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations. Journal of Chemical Research, 45 (1-2). pp. 136-140. ISSN 1747-5198, DOI https://doi.org/10.1177/1747519820938025 <https://doi.org/10.1177/1747519820938025>. 10.1177/1747519820938025
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic QD Chemistry
spellingShingle QD Chemistry
Monajemi, Hadieh
Zain, Sharifuddin M.
Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations
description In this study, the interaction of seven potential inhibitors in complex with SARS-CoV-2's M protease (M-pro) is modelled and optimized using ONIOM (Own N-layered Integrated molecular Orbital and molecular Mechanics; QM/MM) approach. Density functional theory is used for the small system and Universal Force Field is used for the rest of the molecule with ONIOM (m062x/6-311++G (d,p):UFF) model chemistry. The seven inhibitors that are used in this study are N3, ebselen, disulfiram, tideglusib, carmofur, shikonin and PX-12. The calculated interaction energy between the inhibitor and M(pro)shows a strong inhibition of M(pro)activity with N3, ebselen as well as PX-12 inhibitors. The two former inhibitors are previously reported as strong inhibitors; however, the strong inhibition effect of PX-12 has not been previously reported. The results of this study can provide useful insight into designing an effective inhibitor drug for SARS-nCoV, suggesting a better inhibition from PX-12 than ebselen.
format Article
author Monajemi, Hadieh
Zain, Sharifuddin M.
author_facet Monajemi, Hadieh
Zain, Sharifuddin M.
author_sort Monajemi, Hadieh
title Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations
title_short Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations
title_full Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations
title_fullStr Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations
title_full_unstemmed Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations
title_sort strong inhibition of m-protease activity of coronavirus by using px-12 inhibitor based on ab initio oniom calculations
publisher SAGE Publications
publishDate 2021
url http://eprints.um.edu.my/26896/
_version_ 1735409472868712448
score 13.211869

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