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

Table 6

ADME predictions of compounds, computed by SwissADME and PreADMET.

S. No.	Ligands	Skin Permeation value (log Kp) cm/s	GI absorption	BBBPermeability	Inhibitor Interaction
					Pgp substrate	CYP1A2 inhibitor	CYP2C19 inhibitor	CYP2C9 inhibitor	CYP2D6 inhibitor	CYP3A4 inhibitor
7	C9H7N3O2S	-5.92	High	No	No	Yes	Yes	No	No	No
11a	C16H13N3O4S2	-5.98	Low	No	No	Yes	Yes	Yes	No	Yes
11b	C15H11N3O4S2	-6.16	Low	No	No	Yes	Yes	Yes	No	Yes
	Sulfathiazole (C9H9N3O2S2)	-7.82	High	No	No	No	No	No	No	No
	Ascorbic acid (C6H8O6)	-8.54	High	No	No	No	No	No	No	No

GI = gastrointestinal, BBB = blood brain barrier, P-gp = P-glycoprotein, and CYP = cytochrome-P.