Table 2.
Interaction distances (Å) between the compounds and the amino acid residues of SARS-CoV-2 Mpro.
| RESIDUE |
199A |
287A |
238A |
131A |
289A |
239A |
197A |
|---|---|---|---|---|---|---|---|
| Amino acid | THR | LEU | ASN | ARG | ASP | TYR | ASP |
|
Limonoids |
|||||||
| Calodendrolide | 3.24 | 3.23 | 5.16 | 7.05 | 6.39 | 3.04 | 6.51 |
| 6α-O-acetyl-7-desacetylespathelin | 3.07 | 3.60 | 5.03 | 6.37 | 5.29 | 3.41 | 6.83 |
| 6α-O-acetyl-7-deacetylnimocinol | 2.64 | 3.68 | 3.12 | 3.34 | 3.86 | 4.16 | 3.75 |
| Harrisonin | 2.70 | 3.73 | 4.22 | 3.53 | 4.24 | 4.85 | 4.06 |
| Limonine | 19.41 | 18.16 | 23.12 | 14.64 | 11.57 | 19.71 | 18.02 |
| Nimolicinol | 14.91 | 17.61 | 21.85 | 13.50 | 11.13 | 20.09 | 16.21 |
| Pedonina | 3.17 | 2.94 | 2.96 | 3.43 | 3.51 | 3.61 | 4.69 |
| Euphadienol |
3.48 |
3.44 |
6.58 |
4.21 |
3.75 |
3.64 |
5.09 |
|
Reference ligands |
|||||||
| Anakinra | 2.85 | 3.46 | 5.03 | 2.94 | 3.36 | 4.50 | 3.38 |
| Azithomycin | 3.04 | 3.66 | 3.93 | 3.84 | 3.40 | 5.72 | 4.93 |
| Baricitinib | 3.10 | 3.10 | 5.77 | 3.99 | 3.38 | 3.12 | 4.20 |
| Remdesivir | 3.56 | 3.14 | 3.15 | 3.06 | 2.85 | 3.20 | 3.31 |
CLD – Calodendrolide; DSP - 6α-O-acetyl-7-desacetylespathelin; DNM - 6α-O-acetyl-7-deacetylnimocinol; HSN – Harrisonin; LMN – Limonin; NCL – Nimolicinol; PDN – Pedonin; EPD – Euphadienol.