Table 2: MolDock scores of investigated ligands with different Covid-19 viral proteins.
|
Protein |
Narcissoside |
Apigenin |
Remdesivir |
Reference/Inhibitor |
||||||||
|
MolDock |
Rerank |
Hbond |
MolDock |
Rerank |
Hbond |
MolDock |
Rerank |
Hbond |
MolDock |
Rerank |
Hbond |
|
|
4KRO |
-101.704 |
-83.7 |
-4.9 |
-61.069 |
-55.3 |
-5.11 |
-15.96 |
+308.4 |
2.46 |
-57.6387 |
-54.020 |
-9.134 |
|
4P16 |
-91.462 |
-90.8 |
-9.4 |
-47.314 |
-44.87 |
-2.50 |
-43.64 |
-30.26 |
-1.516 |
-39.351 |
-34.564 |
-4.968 |
|
6XBG |
-151.124 |
-116. |
-11 |
-98.20 |
-82.98 |
-3.62 |
-150.12 |
-117.1 |
-8.774 |
-114.93 -34.5018 |
-98.254 -36.314 |
-11.068 -5.860 |
|
7BZ5 |
-44.7812 |
-61.4 |
-5.9 |
-60.074 |
-55.35 |
-2.50 |
-85.98 |
-74.34 |
-0.012 |
-56.620 |
-55.440 |
-3.345 |
|
7BTF |
-109.321 |
-41.1 |
-7.8 |
-93.403 |
-77.08 |
7.74 |
-113.44 |
-95.23 |
-6.100 |
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Legend: Green: First, Red: Second, Yellow: Third.
4KRO (MERS-COV Spike-RBS): Narcissoside > Apigenin > Remdesivir
4P16 (Papain-like protease of MERS coronavirus): Narcissoside > Apigenin > Remdesivir
6XBG (SARS-CoV-2- main protease): Narcissoside > Remdesivir > Apigenin
7BZ5 (Spike-RBD Covid-19): Remdesivir > Apigenin > Narcissoside
7BTF (SARS-CoV-2 RNA Polymerase): Remdesivir > Narcissoside > Apigenin