In-silico study on viability of MXenes in suppressing the coronavirus infection and distribution.

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.

In-silico study on perovskites application in capturing and distorting coronavirus.

The COVID-19 pandemic, known as coronavirus pandemic, a global pandemic, emerged from the beginning of 2020 and became dominant in many countries. As COVID-19 is one of the deadliest pandemics in history and has a high rate of distribution, a fast and extensive reaction was needed. Considering its composition, revealing the infection mechanism is beneficial for effective decisions against the spread and attack of COVID-19. Investigating data from numerous studies confirms that the penetration of SARS-CoV-2 occurs along with bonding spike protein (S protein) and through ACE2; Therefore, these two parts were the focus of research on the suppression and control of the infection. Performing lab research on all promising candidates requires years of experimental study, which is time-consuming and not an acceptable solution. Molecular dynamic simulation can decipher the performance of nano-structures in preventing the spread of coronavirus in a shorter time. This study surveyed the effect of three nano-perovskite structures (SrTiO3, CaTiO3, and BaTiO3), a cutting-edge group of perovskite materials with outstanding properties on coronavirus. Various computational parameters evaluate the effectiveness of these structures. Results of the simulation indicated that SrTiO3 performs better in SARS-CoV-2 suppression.