Table 4. Binding Energy Interaction between Native and Mutant ACHE1 and Compoundsa.
| protein/compounds | ABV45412 (MT) (kcal/mol) | ABV45413 (WT) (kcal/mol) | AOS89450 (MT) (kcal/mol) | AOS89450 (WT) (kcal/mol) | BAD51412 (MT) (kcal/mol) | BAD51412 (WT) (kcal/mol) |
|---|---|---|---|---|---|---|
| chlorpyrifos | –4.63 | –4.49 | –5.45 | –6.36 | –5.56 | –6.43 |
| malathion | –4.39 | –4.61 | –4.96 | –4.78 | –5.45 | –6.67 |
| acephate | –3.02 | –3.33 | –3.46 | –3.81 | –4.03 | –4.28 |
| methomyl | –2.50 | –2.92 | –3.00 | –3.10 | –3.13 | –3.29 |
| thiodicarb | –1.34 | –3.21 | –3.21 | –3.60 | –4.00 | –3.06 |
| deltamethrin | –5.47 | –6.84 | –7.72 | –6.86 | –10.27 | –9.39 |
| ZINC95099639 | –13.11 | –8.06 | NA | NA | NA | –5.71 |
| ZINC03812983a | –12.50 | –11.23 | –9.91 | –9.93 | –9.85 | –11.69 |
| ZINC70455604 | –12.49 | –8.35 | –9.03 | –8.70 | –5.86 | –7.37 |
| ZINC95098859 | –12.41 | –9.51 | –8.11 | –9.58 | –8.60 | –11.59 |
| ZINC32273181 | –12.28 | –9.06 | –6.95 | –10.21 | –10.36 | –9.18 |
| ZINC95099641 | –12.11 | –7.68 | –11.10 | –10.18 | –9.29 | –14.73 |
a
*, best compound; NA, no interaction observed; MT, mutant type; WT, wild type.