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

Abstract

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 (SrTiO 3 , CaTiO 3 , and BaTiO 3 ), 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 SrTiO 3 performs better in SARS-CoV-2 suppression.