Table 3.
Interactions of top docked compounds and reference inhibitors with active site residues of coronaviruses 2′-O-MTase.
| Compounds | Coronavirus | Hydrogen bonds (Bond distance) | Other interactions |
|---|---|---|---|
| Sinefungin | SARS-Cov-2 | ||
| TYR6930(3.36) ASP6912(3.00, 2.97) ASP6897(2.29) SER6872 MET6929(3.37) TYR6930 (2.01) ASP6928(2.71, 2.83, 2.01) GLY6869(2.78) ASP6897(2.61, 2.70) CYS6913(2.91) | CYS6913MET6929 | ||
| S-Adenosyl-l-Homocysteine | TYR6930(3.29) ASP6912(3.00, 2.79) ASP6897(2.29) ASP6928(2.65, 2.83, 2.01) GLY6869(2.36) ASP6897(1.98) | SER6872 MET6929 ASP6897 TYR6930 | |
| Mulberrofuran F | SER6872(2.41) GLY6869 (2.13) ASP6897(2.80) | ASP6897 ASP6899 PHE6947 PRO6932 LEU6898 MET6929 CYS6913 | |
| 24-Methylene cycloartenol ferulate | SER6999(3.31) GLU6971(2.81) HIS6972(3.37) TYR6930(3.56) THR6934(3.56) LYS6935(3.72) SER7000 (3.50) | LYS6935 LEU6898 MET6929TYR6930 HIS6972 | |
| 10 -Hydroxyusambarensine | ASP6897(2.27) TYR6930(2.16) ASP6912(2.54) ASN6899(3.60) | PRO6932 MET6929 PHE6947 LEU6898 | |
| 3- Benzoylhosloppone | LYS6968(3.05) ASP6928(2.79) GLY6869(3.61) ASP6897(3.76) | TYR6930 PRO6932 LEY6898 MET6929 | |
| Sinefungin | SARS-COV | GLY75(2.77) GLY71(2.39) ASP73(2.54) ASP130 (2.18, 1.87) SER74(3.25) ASP99(3.32) TYR132(3.23) | LEU100 (2.95, 3.52,4.80) |
| S-Adenosyl-l-Homocysteine | TYR132(3.22) ASP114(2.65) ASP130(2.13) ASN43(2.70) ASP99(2.11) | SER74 PRO80 ASP99 TYR132 | |
| Mulberrofuran F | SER201(2.73) SER202(3.21) GLY71(2.40) | TYR132 PRO134 MET42 | |
| 24-Methylene cycloartenol ferulate | ASP133(2.04) | GLY71 ASP114 PRO134 TYR132 LEU100 | |
| 10 -Hydroxyusambarensine | ASP99(2.41) GLY71(2.35) | ASP75 ASP99 ASP130 LEU100 PRO134 TYR132 MET131 CYS115 | |
| 3- Benzoylhosloppone | LYS170(2.81) ASP130(2.60) | GLY71 PRO134 LEU100MET131 | |
| Sinefungin | MERS-CoV | ASN101(2.07) ASN98 (2.51) ASP75(3.02) ASP99(1.92, 3.36) ASP130(3.72) GLY71 (2.35) GLY73 (3.72, 3.133) | LYS170 ASN43 |
| S-Adenosyl-l-Homocysteine | ASN43(2.48) TYR47(2.78) GLY81(2.99) CYS111(2.96) GLY71(2.81) ASP130(2.85) GLY73(2.98) ASP99(2.75) | MET131(3.60) LEU100 (3.60) | |
| Mulberrofuran F | TYR132(2.74) ASN101(3.72) ASP99(3.72) | PRO134MET131ASP75 PHE149LEU100 | |
| 24-Methylene cycloartenol ferulate | ASP114(3.44) TYR132(2.74) LEU100 (3.25) | PRO134 PHE149 LEU100 LYS76 HIS41 CYS115 | |
| 10 -Hydroxyusambarensine | TYR132(2.54) ASP114(3.07) ASP99(2.37) LEU100 (3.75) | PRO134 MET131 PHE149 | |
| 3- Benzoylhosloppone | TYR132(2.74) GLY71(3.25) ASP99(3.72) ASP130(3.72) LEU130(3.72) LYS170 | MET131 PHE149 | |