Table 5. Docking Results and Binding Interactions of Compounds 4–9 within the DHFR Active Region.

compound	docking scores kcal/mol	no. of hydrogen bonds	distance (Å) from the main residue		bound groups
4	–14.08	2	Ser69	3.01	SO2
			Arg36	2.98	C=O
5	–13.69	3	Thr66	3.06	pyrimidine NH
			Thr66	2.93	pyrimidine CO
			IIe156	2.72	pyrimidine NH
6	–10.54	0
7	–11.28	2	Arg80	3.07	C=O
			Arg36	2.83	CH3–C=O
8	–11.59	2	IIe26	2.83	NH
			Ala12	2.17	CH3–C=O
9	–13.22	2	Arg36	2.88	C=O
			Ser69	2.97	OSO2
H9G	–13.41	4	Arg80	2.89	tetrazole N
			Asp40	3.09	pyrimidine NH
			Asp40	2.50	NH2
			IIe10	2.94	NH2