Table 1.
Interaction energy and RMSD of limonoids and reference ligands in molecular docking assay with SARS-CoV-2 Mpro.
| Ligands | Vina docking score(kcal/mol) | RMSD |
|---|---|---|
| Limonoids | −6.0 | 1.438 Å |
| CLD | ||
| DSP | −6.2 | 1.904 Å |
| DNM | −7.5 | 1.551 Å |
| HSN | −6.2 | 1.831 Å |
| LMN | −7.4 | 1.835 Å |
| NCL | −6.8 | 1.731 Å |
| PDN | −7.6 | 1.683 Å |
| EPD |
−7.0 |
1.504 Å |
|
Reference ligands |
−6.2 |
1.422 Å |
| ANK | ||
| AZT | −6.9 | 1.646 Å |
| BRT | −6.8 | 1.332 Å |
| RDS | −6.8 | 1.728 Å |
CLD – Calodendrolide; DSP - 6α-O-acetyl-7-desacetylespathelin; DNM - 6α-O-acetyl-7-deacetylnimocinol; HSN – Harrisonin; LMN – Limonin; NCL – Nimolicinol; PDN – Pedonin; EPD – Euphadienol.