Table 2. Hits Obtained from the Virtual Screening Were Subjected to Induce Fit Docking against PfHsp90a.
| compound | docking score | IFD score | ΔGBind | ΔGBind Coulomb | ΔGBind Covalent | ΔGBind Hbond | ΔGBind Lipo | ΔGBind Packing | ΔGBind vdW |
|---|---|---|---|---|---|---|---|---|---|
| FM1 | –10.7 | –521 | –63.1 | –39.6 | 2.0 | –5.7 | –5.9 | –1.6 | –41.7 |
| FM2 | –9.1 | –520 | –53.1 | –29.6 | 2.0 | –5.7 | –5.9 | –1.6 | –41.7 |
| FM4 | –7.2 | –515 | –44.1 | –17.5 | 8.8 | –7.8 | –6.3 | –0.5 | –33.4 |
| FM6 | –6.8 | –516 | –25.1 | –31.7 | 6.6 | –3.3 | –8.5 | –3.0 | –24.3 |
| F3 | –10.9 | –521 | –40.9 | –29.5 | 3.1 | –4.6 | –6.1 | –0.5 | –29.7 |
| F8 | –11.0 | –517 | –41.6 | –35.7 | 5.6 | –5.4 | –6.0 | –1.4 | –24.2 |
| F10 | –7.2 | –525 | –18.2 | –39.8 | 2.3 | –3.7 | –3.2 | –1.5 | –27.5 |
| F11 | –10.8 | –524 | –16.9 | –13.7 | 5.0 | –3.9 | –5.6 | –3.0 | –26.9 |
| 5E | –10.1 | –508 | –28.4 | –16.4 | 4.2 | –3.7 | –7.6 | –4.0 | –34.1 |
| harmine | –6.8 | –517 | –27.5 | –3.2 | 1.7 | –1.7 | –11.2 | –2.7 | –28.8 |
a
Compounds with their corresponding XP Gs docking scores and IFD scores in kcal/mol as well as their predicted MM-GBSA binding free energies (kcal/mol). ΔGBind Coulomb: coulomb energy, ΔGBind Covalent: covalent binding, ΔGBind Hbond: hydrogen bonding, ΔGBind Lipo: the lipophilic binding binding, ΔGBind Packing: π–π packing intaractions, and ΔGBind vdW: the van der Waals energy (vdW).