Table 1.
Binding energy scores and interaction profile of the cyanobacterial metabolites with SARS-CoV-2 Mpro.
| Cyanobacterial compound | Predicted Binding Affinity (kcal/mol) | RMSD (Å) | Inhibition Constant (Ki) (μM) | Ligand Efficiency (LE) | Ligand Lipophilic Efficiency (LLE) | Amino acid interactions |
|---|---|---|---|---|---|---|
| Apratoxin A | −7.5 ± 0.02 | 0.02 | 3.16 | 0.13 | 1.21 | Met49,Asn142, Met165,Glu166, Gln189 |
| Carrageenan | −8.4 ± 0.02 | 0.01 | 0.22 | 0.18 | 12.79 | Asn119, Cys145, Gln189, Glu166, Thr26, Thr25, Gly143, His163, His41# |
| Cryptophycin 52 | −8.3 ± 0.01 | 0.01 | 0.82 | 0.18 | 1.25 | Thr25, Leu27, Glu166, Pro168,Gln189 |
| Cylindrospermopsin | −8.1 ± 0.03 | 0.01 | 1.15 | 0.29 | 7.27 | Phe8, Phe305,Gln110, Thr111, Gln127, Asn151, Asp153, Phe294, Asp295, Arg298 |
| Deoxycylindrospermopsin | −8.6 ± 0.02 | 0.02 | 0.49 | 0.32 | 6.86 | Glu166, Thr26, Cys44, Phe140, Ser144, Cys145, His163# |
| Eucapsitrione | −7.8 ± 0.03 | 0.01 | 1.90 | 0.29 | 8.29 | Val104, Arg298,Lys102, Gln110, Asp295 |
| Tjipanazole A1 | −8.0 ± 0.03 | 0.02 | 1.35 | 0.25 | 2.22 | Leu144, Asn142, His163, His164, Glu166 |
| Tolyporphin | −8.2 ± 0.02 | 0.02 | 1.00 | 0.25 | 3.74 | Val104, Ile106, Phe294, Phe305,Gln110, Asp153, Asp295, Arg298# |
Hydrophobic interactions are represented in italics, Hydrogen bonds are represented in bold and salt bridges are displayed with #.