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