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

Table 4

Molecular docking results of synthesized compounds against Human myeloperoxidase (PDB ID: 1DNU).

S. no.	Ligands	Binding affinity (kcal/mol)	H-bond	Residual interactions
				Hydrophobic, electrostatic, and others	Van der Waals
7	C9H7N3O2S	−7.5	Arg-239, Arg-333, Phe-332	Electrostatic-Pi-anion-asp-94 Hydrophobic-amide-Pi stacked-gly-90:C, O; Gln-91: N Hydrophobic-Pi-alkyl-arg-333	Gln-91, His-336, His-95, Tyr-296, Tyr-334, Gly-335
11a	C16H13N3O4S2	−9.7	Ala-35, Ile-160, Pro-34, Arg-31 (dist.2.62254), Arg-31 (dist. 3.5946), Arg-323 (Dist. 2.10377), Arg-323 (dist. 2.48768), Arg-323 (dist. 2.41168)	Hydrophobic-Pi-Pi T-shaped-UNK0; Hydrophobic-Pi-alkyl-Ala-28; Hydrophobic-Pi-alkyl-Ile-160; Hydrophobic-Pi-alkyl-arg-31(Dist. 4.12533); Hydrophobic-Pi-alkyl-arg-31(Dist. 4.79992)	Val-30, Ala-35, Thr-159, Asn-162
11b	C15H11N3O4S2	−9.6	Arg-333 (dist. 2.4154), Arg-333 (2.53959), Asn-421 (dist. 3.00117), Asn-421 (dist. 3.08562)	Electrostatic-Pi-cation-arg-333 Electrostatic-Pi-anion-asp-94; Hydrophobic-Pi-sigma-leu-420; Hydrophobic-Pi-alkyl-arg-333m	Arg-424, Arg-239, Leu-415, Phe-407, Leu-417, Leu-406, His-95, His-336, Gln-91, Phe-332, Gly-335, Gly-90
	Sulfathiazole (C9H9N3O2S2)	−6.9	Arg-333, Asp-98	Electrostatic-attractive charge-arg-333; Electrostatic-Pi-cation-arg-239; Electrostatic-Pi-cation-arg-333; Electrostatic-Pi-anion-asp-94(Dist. 4.49766) electrostatic-Pi-anion-asp-94(dist. 4.85444); Pi-sulfur-His-95; Pi-sulfur-His-336; Hydrophobic-Pi-Pi T-shaped-His-336 hydrophobic-Pi-alkyl-arg-333	Phe-99, Thr-100, Thr-329, Gln-91, Gly-335, Phe-332
	Ascorbic acid (C6H8O6)	−8.1	Gln-91, Thr-100, Arg-239: HH21, Arg-239:CD, Arg-333: HE, Arg-333: HH11, Arg333:CA	Electrostatic-Pi-anion-asp-94; Hydrophobic-Pi-alkyl-arg-333	His-336, Phe-332, Phe-99, Thr-329, His-95, Asp-98