Table 2.
Binding energy scores and interaction profile of the cyanobacterial metabolites with SARS-CoV-2 PLpro.
| Cyanobacterial compound | Predicted Binding Affinity (kcal/mol) | RMSD (Å) | Inhibition Constant(Ki) (μM) | Ligand Efficiency (LE) | Ligand Lipophilic Efficiency (LLE) | Amino Acid Interactions |
|---|---|---|---|---|---|---|
| Cryptophycin 1 | −7.7 ± 0.05 | 0.01 | 2.25 | 0.17 | 1.00 | Tyr264, Tyr268,Glu167, Thr301 |
| Cryptophycin 52 | −7.6 ± 0.02 | 0.03 | 2.67 | 0.16 | 0.73 | Leu162,Asp164, Tyr171, Pro248,Arg166, Ser170, Tyr264 |
| Deoxycylindrospermopsin | −7.9 ± 0.04 | 0.02 | 1.60 | 0.29 | 6.34 | Tyr264,Lys157, Gly163, Asp164, Ala246, Thr301, Asp302, Arg166# |
Hydrophobic interactions are represented in italics, Hydrogen bonds are represented in bold and salt bridges are displayed with #.