In-silico study on viability of MXenes in suppressing the coronavirus infection and distribution.
J Biomol Struct Dyn
; : 1-7, 2021 Jul 30.
Article
in English
| MEDLINE | ID: covidwho-2260508
ABSTRACT
Herein, based on the paramount importance of combating emerging diseases, through employing a detailed in-silico study, the possibility of using MXenes in suppressing the coronavirus infection was elucidated. To this end, first, interactions of MXene nanosheets (Mn2C, Ti2C, and Mo2C) and spike protein (SP), the main infecting portion of the COVID-19, were investigated. It was found that the modeled MXenes were effective in attracting the SP, so that they can be exploited in filtering the coronavirus. In addition, the effect of the MXenes on the SP structure was assessed which demonstrated that the secondary structure of the SP could be changed. Therefore, the post-interactions of the SP/ACE2 (receptor of coronavirus in the body) could be interrupted, declaring the lower chance of coronavirus infecting. The in-silico studies revealed that the MXenes not only can be used to adsorb and hinder the distribution of the coronavirus but also affect the SP structure and the SP/ACE2 interactions to interrupt the COVID-19 threat. Therefore, MXenes can be exploited with simultaneous roles in physical inhibition and reactive weakening of the COVID-19. In this regard, the Mn2C nanosheet was well suited, which is suggested as a promising candidate to combat the coronavirus.
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Language:
English
Journal:
J Biomol Struct Dyn
Year:
2021
Document Type:
Article
Affiliation country:
07391102.2021.1957711
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