Synthesis, DFT Analysis, and Evaluation of Antibacterial and Antioxidant Activities of Sulfathiazole Derivatives Combined with In Silico Molecular Docking and ADMET Predictions

Table 3

Molecular docking results of synthesized compounds against S. aureus gyrase (PDB ID: 2XCT).

S. no.	Ligands	Binding affinity (kcal/mol)	H-bond	Residual interactions
				Hydrophobic, electrostatic, and others	Van der Waals
7	C9H7N3O2S	–7.8	DT-8, DG-9, DC-12	Pi-sulfur-DT-8; Pi-sulfur-DG-9; Hydrophobic-Pi-Pi-stacked-DG-9(Dist. 3.91227); Hydrophobic-Pi-Pi-stacked-DG-9(Dist. 4.95091); Hydrophobic-Pi-Pi-stacked-DC-12; Hydrophobic-Pi-Pi-stacked-DT-8; Hydrophobic-Pi-Pi-stacked-DG-9(Dist. 3.75883); Hydrophobic-Pi-Pi-stacked-DA-13 hydrophobic-Pi-alkyl-arg-458	–
11a	C16H13N3O4S2	–9.7	Gly-459, DT-8, DA-13, DT-10, DA-11, Arg458 (dist. 2.76628), Arg-458 (dist. 2.8839)	Electrostatic-Pi-cation-arg-458; Hydrophobic-Pi-Pi T-shaped-DA-13; Hydrophobic-alkyl-Pro-456; Hydrophobic-Pi-alkyl-arg-458(Dist. 4.84544); Hydrophobic-Pi-alkyl-arg-458(Dist. 4.13701) hydrophobic-Pi -alkyl-Lys-417	Gly-440, Gly-441, Asp-437, DG-9
11b	C15H11N3O4S2	–10.0	DT-8, DA-13, DG-9 (dist. 2.61733), DG-9 (Dist. 3.15352), DG-9 (Dist. 3.09909)	Pi-sulfur-DA-13; Hydrophobic-Pi-Pi-stacked-DG-9(Dist. 5.76015); Hydrophobic-Pi-Pi-stacked-DG-9(Dist. 4.6504); Hydrophobic-Pi-Pi-stacked-DT-8; Hydrophobic-Pi-Pi T-shaped-DA-13; Hydrophobic-Pi-alkyl-arg-458(Dist. 4.46267); Hydrophobic-Pi-alkyl-arg-458(Dist. 4.38817)	Arg-1122, Gly-459, Asp-437, DT-10, DA11
	Sulfathiazole (C9H9N3O2S2)	–7.4	Arg-1122, Asp-508, DT-8	Electrostatic-attractive charge-arg-1122; Pi-sulfur-Phe-1123; Hydrophobic-Pi-Pi-stacked-DG-9(Dist. 4.26823); Hydrophobic-Pi-Pi-stacked-DG-9(Dist. 5.42495); Hydrophobic-Pi-Pi-stacked-DT-8; Hydrophobic-Pi-Pi T-shaped-Phe-1123	Mn-2492, Glu-435, Gly-436, Gly-1082, Ser-1084

DA = deoxyadenosine; DG = deoxyguanosine; DT = deoxythymidine; DC = deoxycytidine.