Table 4.
Hydrogen bonds formed between the key residues and the identified flavone analogs towards SARS-CoV-2 main protease (Mpro).
| PubChem code | Acceptor | Donor | Distance (Å)a | Angle (degree)a | Occupied (%)b |
|---|---|---|---|---|---|
| Rutin | GLU166@O | Rutin@O12–H28 | 2.7 | 158 | 75.6 |
| PubChem-129-716-607 | GLU166@O | PubChem-129-716-607@O5–H29 | 2.6 | 165 | 97.5 |
| VAL186@O | PubChem-129-716-607@O16–H29 | 2.7 | 156 | 93.3 | |
| PubChem-885-071-27 | GLU166@O | PubChem-885-071-27@O16–H29 | 2.7 | 164 | 92.9 |
| VAL186@O | PubChem-885-071-27@O12– H25 | 2.8 | 148 | 70.5 |
a
The hydrogen bonds are investigated by the acceptor-donor atom distance of less than 3.5 Å and acceptor-H-donor angle of higher than 120°.
b
Only hydrogen bonds with occupancy higher than 50% were listed.