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. 2022 May 4;27(9):2929. doi: 10.3390/molecules27092929

Table 1.

Docking scores (in kcal/mol) and binding features for best six compounds and remdesivir against Omicron.

Molecule 2D Chemical Structure Docking Score (kcal/mol) Binding Features (Hydrogen Bond Length in Å)
15 graphic file with name molecules-27-02929-i001.jpg −8.8 ARG403 (3.23 Å), TYR453 (2.94 Å), SER496 (2.99, 3.01 Å), TYR501 (2.92 Å), HIS505 (3.17 Å)
14 graphic file with name molecules-27-02929-i002.jpg −8.7 ARG403 (3.18 Å), SER496 (2.13, 2.93, 3.01 Å), TYR501 (2.89 Å), HIS505 (3.18 Å)
16 graphic file with name molecules-27-02929-i003.jpg −8.4 GLU406 (2.94 Å), TYR453 (2.87 Å), SER496 (2.92, 3.01 Å), TYR501 (2.90 Å), HIS505 (3.17 Å)
17 graphic file with name molecules-27-02929-i004.jpg −8.3 TYR453 (2.97 Å), SER496 (2.99, 3.03, 3.08 Å), TYR501 (2.94 Å), HIS505 (3.17 Å)
13 graphic file with name molecules-27-02929-i005.jpg −8.1 TYR453 (2.26 Å), SER496 (2.93, 2.98, 3.01 Å), TYR501 (2.87 Å), HIS505 (3.15 Å)
Remdesivir graphic file with name molecules-27-02929-i006.jpg −8.0 TYR453 (2.91 Å), SER494 (2.27, 2.89 Å), TYR501 (3.01 Å)
12 graphic file with name molecules-27-02929-i007.jpg −7.9 ARG403 (3.04 Å), TYR495 (2.57 Å)