Table 1.

Docking results of CS-APC, CS-APCR and CS towards the antibacterial targets DNA topoisomerase IV, thymidylate kinase

Comp. No.	Moieties from the compound	Amino acid residues	Type of interaction Distance Å	Score Kcal/mol
DNA topoisomerase IV subunit B (ID: 4HZ5)
Native ligand	Pyridine ring	Arg79	Pi-cation	− 15.22
				RMSD: 0.81
CS-APC	OH	Asp52	H-don, 1.66, 1.48	− 28.53
	OH	Arg138	H-acc, 2.49, 2.64 and 2.82
CS-APCR	OH	Asp52	H-don, 1.95 and 1.29	− 32.76
	C=O of pyrazole ring	His118	H-acc, 2.51
	OH, O	Arg79	H-acc, 3.23, 2.94 and 2.56
	OH	Gly80	H-don 1.64
	OH, O	Arg138	H-acc 3.15, 2.63 and 2.88
CS	OH	Asp52	H-don, 3.74 and 3.74	− 11.21
	OH	Asp76	H-don, 1.26
Thymidylate kinase (ID: 4QGG)
Native ligand	NH, CO	Gln101	H-don, 1.75 and 2.88	− 28.34 RMSD: 1.65
	O, CO	Arg 48	H-acc 22.6% 2.91, 2.81
	CO	Arg70	H-acc 63.2% 2.86
	CO	Ser97	H-acc 70.8% 2.73
CS-APC	CO	Lys15	H-acc, 3.15 and 2.77	− 29.69
	OH	Gly12	H-acc, 2.86
	H	Asp156	H-don, 1.37
	O	Thr16	H-don, 2.65 and 2.65
	Phenyl ring	Lys15	Π-Cation
CS-APCR	OH	Val51	H-don, 1.83 and 3.57	− 35.43
	NH and OH	Glu62	H-don, 1.41 and 1.26
	O and OH	Arg105	H-acc, 2.59 and 2.89
	OH	Tyr100	H-acc, 2.46, 3.28 and 2.46
	OH	Arg92	H-acc, 2.66
	Phenyl ring	Phe66	π − π
CS	OH	Glu37	H-don, 1.80	− 13.85
	NH	Glu62	H-don, 1.18
	OH	Arg105	H-acc, 2.49
	NH2	Tyr100	π-Cation
	OH	Pro168	H-don, 1.71