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In-Silico Study on Perovskites Application in Capturing and Distorting Coronavirus Publisher



Khedri M1 ; Zandi P2 ; Ghasemy E3 ; Nikzad A4 ; Maleki R1 ; Rezaei N5, 6, 7
Authors
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Authors Affiliations
  1. 1. Computational Biology and Chemistry Group (CBCG), Universal Scientific Education and Research Network (USERN), Tehran, Iran
  2. 2. School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, Tehran, Iran
  3. 3. Nanotechnology Department, School of New Technologies, Iran University of Science and Technology, Tehran, Iran
  4. 4. Department of Mechanical Engineering, University of British Columbia, 2054-6250 Applied Science Lane, Vancouver, BC V6T1Z4, Canada
  5. 5. Research Center for Immunodeficiencies, Pediatrics Center of Excellence, Children's Medical Center, Tehran University of Medical Sciences, Tehran, Iran
  6. 6. Network of Immunity in Infection, Malignancy and Autoimmunity (NIIMA), Universal Scientific Education and Research Network (USERN), Tehran, Iran
  7. 7. Department of Immunology, School of Medicine, Tehran University of Medical Sciences, Tehran, Iran

Source: Informatics in Medicine Unlocked Published:2021


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 (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. © 2021