Research Article
Bioinformatic Identification of Peptidomimetic-Based Inhibitors against Plasmodium falciparum Antigen AMA1
Table 1
List of small drug-like molecules binding to the hydrophobic groove of PfAMA1 based on the structures of PfAMA1-binding peptidomimetics.
| S. number | Compound (ZINC ID) | Binding affinity (kcal/mol) | Properties |
| 1 | ZINC03830751 | | Mol. Wt.: 352.478 : 4.36 Charge: 0 H-bond donor: 1 H-bond acceptor: 3 |
| 2 | ZINC03830752 | | Mol. Wt.: 352.478 : 4.36 Charge: 0 H-bond donor: 1 H-bond acceptor: 3 |
| 3 | ZINC03831142 | | Mol. Wt.: 498.576 : 2.85 Charge: 0 H-bond donor: 3 H-bond acceptor: 7 |
| 4 | ZINC00001003 | | Mol. Wt.: 313.309 : 2.79 Charge: 0 H-bond donor: 1 H-bond acceptor: 3 |
| 5 | ZINC03775140 | | Mol. Wt.: 465.953 : 3.36 Charge: 0 H-bond donor: 2 H-bond acceptor: 5 |
| 6 | ZINC03831143 | | Mol. Wt.: 498.576 : 2.85 Charge: 0 H-bond donor: 3 H-bond acceptor: 7 |
| 7 | ZINC03831141 | | Mol. Wt.: 498.576 : 2.85 Charge: 0 H-bond donor: 3 H-bond acceptor: 7 |
| 8 | ZINC00608261 | | Mol. Wt.: 373.884 : 3.59 Charge: 0 H-bond donor: 2 H-bond acceptor: 3 |
| 9 | ZINC03813069 | | Mol. Wt.: 379.501 : 2.89 Charge: H-bond donor: 3 H-bond acceptor: 5 |
| 10 | ZINC00000128 | | Mol. Wt.: 292.379 : 4.36 Charge: 0 H-bond donor: 3 H-bond acceptor: 4 |
| 11 | ZINC02001884 | | Mol. Wt.: 379.501 : 2.89 Charge: 0 H-bond donor: 3 H-bond acceptor: 5 |
|
|