Table 1.

Final selected ligands after TOPKAT and ADMET properties as ComA inhibitors.

Ligand No.	Structure	Glide Score	Molecular weight	Binding site and other characteristic properties
1		−3.915	336.84	Q11, R93, L94 clogP: 2.780 H-Donors: 0 H-Acceptors: 0 Rotatable bonds-7
2		−3.128	335.32	Q11 clogP: 2.510 H-Donors: 2 H-Acceptors: 6 Rotatable bonds: 5
3		−3.433	307.34	H96, Q95, R93 clogP: 2.220 H-Donors: 2 H-Acceptors: 4 Rotatable bonds: 5
4		−3.532	318.25	H96, R93, L94 clogP: 2.580 H-Donors: 1 H-Acceptors: 6 Rotatable bonds: 8
5		−3.088	240.30	Q11 clogP: 3.350 H-Donors: 2 H-Acceptors: 3 Rotatable bonds: 2
6		−4.034	294.33	Q11 clogP: 1.830 H-Donors: 2 H-Acceptors: 5 Rotatable bonds: 3
7		−3.579	322.75	H96, Q95, R93 clogP: 2.860 H-Donors: 1 H-Acceptors: 6 Rotatable bonds: 3