Table 7. Docking results of the potent compounds towards Wild-type S. aureus PBP4 (PDB ID: 5TW8) and DNA gyrase B (PDB ID: 6KZV) binding pockets judged to co-crystallized ligands and reference agents.

Compds	S-score (kcal mol−1)		RMSD (Å)		aBinding amino acids (bond type, length ‘Å’)
	5TW8	6KZV	5TW8	6KZV	5TW8	6KZV
4	−7.2545	−7.3414	1.7053	1.8591	ASN 141 (H-acceptor, 3.19)	ILE 78 (pi–H, 4.55)
					SER 116 (pi–H, 4.56)
6	−7.2781	−7.7133	1.7217	1.0368	SER 116 (H-acceptor, 3.24)	ASN 46 (pi–H, 3.85)
						ILE 94 (pi–H, 4.29)
7	−7.1188	−8.0359	1.5469	1.8005	SER 262 (H-donor, 3.05)	ALA 100 (H-donor, 2.96)
					SER 116 (H-acceptor, 3.08)	THR 165 (pi–H, 4.50)
					ASN 141 (H-acceptor, 2.91)
10	−7.8841	−8.2369	1.6917	1.7899	SER 116 (H-acceptor, 3.06)	ASN 46 (pi–H, 3.95)
					TYR 239 (pi–H, 4.32)
Co-crystallized ligand	−8.0713	−8.3347	1.4939	1.1922	SER 139 (H-donor, 3.08)	ASP 73 (H-donor, 2.75)
					SER 262 (H-donor, 3.02)
					SER 262 (H-donor, 3.11)
					GLY 181 (H-donor, 2.80)	GLU 50 (H-donor, 2.76)
					SER 75 (H-acceptor, 2.80)
					SER 262 (H-acceptor, 2.85)
					SER 139 (H-acceptor, 2.49)	ASP 49 (H-donor, 3.08)
					LYS 259 (H-acceptor, 2.64)
					THR 260 (H-acceptor, 2.52)
					LYS 259 (ionic, 2.64)	THR 165 (H-acceptor, 2.81)
					LYS 259 (ionic, 3.46)
					GLU 297 (ionic, 3.27)
					ALA 182 (pi–H, 4.11)	ASP 49 (ionic, 3.58)
					PHE 243 (pi–H, 4.18)
					PHE 241 (pi–pi, 3.83)
bReference agent	−7.0120	−7.3800	1.0899	1.2303	SER 262 (H-donor, 3.04)	ASP 49 (H-donor, 3.08)
						ALA 100 (H-donor, 2.73)
					SER 116 (H-acceptor, 3.15)	ASP 45 (H-donor, 2.85)
						GLU 42 (H-donor, 2.90)

^aCommon amino acid between compounds with co-crystallized ligands and reference agents were italicized.

^bReference agent: linezolid for 5TW8; gentamicin for 6KZV.