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

Area of Science:

• Materials Science
• Computational Chemistry
• Virology

Background:

• The COVID-19 pandemic, caused by SARS-CoV-2, necessitates rapid and effective countermeasures.
• Understanding the SARS-CoV-2 infection mechanism, particularly the interaction between its spike protein and the ACE2 receptor, is crucial for developing interventions.
• Traditional experimental research for new antiviral agents is time-consuming and resource-intensive.

Purpose of the Study:

• To investigate the potential of nano-perovskite structures in inhibiting SARS-CoV-2.
• To evaluate the effectiveness of strontium titanate (SrTiO3), calcium titanate (CaTiO3), and barium titanate (BaTiO3) against coronavirus using computational methods.
• To identify promising materials for rapid development of COVID-19 suppression strategies.

Main Methods:

• Utilized molecular dynamic simulations to assess the interaction of nano-perovskite structures with SARS-CoV-2 components.
• Employed various computational parameters to quantitatively evaluate the antiviral efficacy of the selected materials.
• Focused on the spike protein-ACE2 binding interaction as a key target for suppression.

Main Results:

• The study simulated the effect of three nano-perovskite materials: SrTiO3, CaTiO3, and BaTiO3.
• Computational analysis indicated that SrTiO3 exhibits superior performance in suppressing SARS-CoV-2 compared to CaTiO3 and BaTiO3.
• The findings highlight the potential of SrTiO3 as a candidate for developing antiviral strategies.

Conclusions:

• Nano-perovskite structures, particularly SrTiO3, demonstrate significant potential for combating SARS-CoV-2.
• Molecular dynamic simulations offer a time-efficient approach to screen antiviral candidates.
• Further research into SrTiO3-based materials could lead to novel strategies for controlling the COVID-19 pandemic.