Design and selection of peptides to block the SARS-CoV-2 receptor binding domain by molecular docking

• Kendra Ramirez-Acosta,
• Ivan A. Rosales-Fuerte,
• J. Eduardo Perez-Sanchez,
• Alfredo Nuñez-Rivera,
• Josue Juarez and
• Ruben D. Cadena-Nava

Beilstein J. Nanotechnol. 2022, 13, 699–711, doi:10.3762/bjnano.13.62

• viruses. Keywords: angiotensin converting enzyme-2 (ACE2); antiviral peptides; hydrogen bonds; molecular docking; SARS-CoV-2 RBD; Introduction The current pandemic due to coronavirus disease-19 (COVID-19), caused by the novel virus SARS-CoV-2, has over 533 million of confirmed cases and over 6.3 million

• , Y489, Q493, G496, T500, and N501 located on the active region of the SARS-CoV-2 RBD (Figure 1b, red rectangle) [6]. Therefore, the RBD has been proposed as one of therapeutic targets to block the infection mechanism of SARS-CoV-2. For instance, peptide analogues of the ACE2 receptor (I21 to S44) have

• been designed in silico to disrupt the formation of the RBD–ACE2 complex and to prevent the viral infection [7]. Small peptides (biological and synthetic) have been proposed as promising alternative drugs to block the SARS-CoV-2 RBD and to interrupt the infection [8]. Lactoferricin B, minidefensins