Table 5 Free energy binding scores (Kcal/mol) of O. ramonense compounds docked against Covid-19 targets with RMSD values.
Compound | Mp(6lu7) | RMSD-refine | S2 subunit(6LXT) | RMSD-refine | Spike glycoprotein (closed state)t(6Vxx) | RMSD-refine |
|---|---|---|---|---|---|---|
Thymol. | − 4.977 | 1.99 | − 3.871 | 2.03 | − 5.342 | 1.303 |
Alpha-tocopherol acetate. | − 8.150 | 1.910 | − 5.851 | 1.911 | − 7.296 | 2.886 |
Alpha-tocopherol. | − 7.661 | 1.945 | − 5.572 | 1.644 | − 6.626 | 2.445 |
Oleanolic acid | − 6.261 | 1.249 | − 4.601 | 1.150 | − 4.813 | 1.788 |
Cuminyl | − 5.090 | 2.024 | − 4.080 | 3.095 | − 5.011 | 0.872 |
(−)-Borneol | − 4.167 | 1.165 | − 4.064 | 1.976 | − 4.177 | 1.331 |
Caryophyllene alpha-oxide | − 4.910 | 1.357 | − 4.273 | 1.333 | − 3.683 | 2.296 |
Bta-caryophyllene | − 5.052 | 1.889 | − 3.807 | 3.961 | − 4.260 | 1.716 |
linalyl acetate. | − 5.489 | 0.882 | − 4.062 | 1.587 | − 6.467 | 1.068 |
Vanillin acid1 | − 4.703 | 2.056 | − 4.307 | 0.758 | − 5.405 | 1.710 |
Protocatechuic acid2 | − 4.86 | 1.455 | − 4.033 | 2.174 | − 5.265 | 1.142 |
Caffeic acid3 | − 4.361 | 0.421 | − 4.456 | 4.225 | − 5.444 | 1.750 |
Nelfinavir (reference) | − 8.7518 | 0.110 | − 5.3763 | 1.200 | − 7.2974 | 1.568 |
