Table 2.
Drug name | Glide energy | Glide emodel | XP GScore | XP HBond | XP Lipophilic EvdW | XP Electro | MMGBSA dG Bind |
---|---|---|---|---|---|---|---|
Cangrelor | −64.566 | −88.135 | −11.478 | −3.016 | −2.762 | −1.454 | −47.46 |
Pemetrexed | −56.766 | −75.064 | −10.192 | −2.887 | −1.992 | −1.117 | −38.65 |
Fludarabine | −48.921 | −57.730 | −9.769 | −3.850 | −1.288 | −1.736 | −19.86 |
Folic acid | −58.839 | −87.011 | −9.424 | −3.012 | −2.014 | −1.439 | −32.18 |
Cidofovir | −42.543 | −52.251 | −9.204 | −3.884 | −1.187 | −1.637 | −18.76 |
Zanamivir | −34.220 | −49.983 | −9.186 | −6.762 | −0.791 | −1.617 | −25.45 |
Polydatin | −53.163 | −69.046 | −7.276 | −2.843 | −3.182 | −1.326 | −44.52 |
Sapropterin | −33.493 | −43.767 | −6.904 | −4.104 | −1.357 | −1.199 | −23.80 |
Ertapenem | −51.556 | −68.522 | −6.782 | −2.810 | −2.294 | −1.185 | −9.16 |
Ribavirin | −42.006 | −47.391 | −6.549 | −2.873 | −1.121 | −2.274 | −23.49 |
Drugs interacted with both enzymes are shown in bold. Values are in kcal/mol.