Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers

Mironov, Vladimir; Shchugoreva, Irina A.; Artyushenko, Polina, V; Morozov, Dmitry; Borbone, Nicola; et al.// Chemistry-a European Journal//

Applying computational methods together with experimental procedures can speed up aptamer design. By using a new iterative design procedure, structure and interaction-based drug design (SIBDD), a highly specific aptamer to the receptor-binding domain of the SARS-CoV-2 spike protein, was designed and validated. The approach combines molecular dynamics with quantum chemistry to estimate binding affinity in silico with in vitro verification.