Fig. 8.

Computational modeling of identified compounds with SARS-CoV-2 Mac1 structures. Indicated compounds were docked and modeled with SARS-CoV-2 Mac1 structures using Maestro Schrödinger software and separated into 3 groups. (A) – Compound 1; (B) Compounds 6, 7, 8, 9; (C) Compounds 10, 11. Yellow lines - hydrogen bonds; Cyan lines - pi-pi interactions; magenta lines – weak hydrogen bonds; and purple lines – halogen bond. Water molecules are indicated where the structure used to model the compound also had a water-mediated interaction with the solved ligand and amino acid side chains were shown if an interaction between the indicated compound and the side chain were predicted from the modeling results.