In this research, through the employing molecular dynamic (MD) simulations, the ability of the functionalized gold nanoparticles (AuNPs) by different groups, such as 3-mercaptoethylsulfonate (Mes), Undecanesulfonic acid (Mus), Octanethiol (Ot), and a new peptide was investigated to inhibit SARS-CoV-2. According to the crystal structure of angiotensin-converting enzyme 2 (ACE2), which binds to the SARS-CoV-2 receptor binding domain (RBD), 15 amino acids of ACE2 have considerable interaction with RBD. Therefore, a new peptide based on these amino acids was designed as the functional group for AuNP. On the basis of the obtained results, functionalized AuNPs have remarkable effects on the RBD and strongly interact with this protein of SARS-CoV-2. Among the studied nanoparticles, the functionalized AuNP by new peptide forms a more stable complex with RBD in comparison with ACE2, which is the human receptor for SARS-CoV-2. Different analyses confirm that the designed AuNPs can be good candidates as the antiviral agents against COVID-19 disease.

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