. 2020 Nov 19;6(11):e05544. doi: 10.1016/j.heliyon.2020.e05544

Table 2.

Hydrophobic interactions of the Brønsted acidic based imidazolium cations.

Imidazolium cation	Binding affinity (kcal/mol)	Index	Residue	AA	Distance (Å)	Ligand atom	Protein atom
[3a-H]⁺	-3.8	1	36A	THR	3.61	1695	218
		2	41A	PHE	3.71	1698	252
		3	41A	PHE	3.64	1695	250
[3b-H]⁺	-3.9	1	36A	THR	3.62	1695	218
		2	41A	PHE	3.71	1698	252
		3	41A	PHE	3.59	1696	250
[3c-H]⁺	-3.7	1	36A	THR	3.71	1695	218
[3c-H]⁺	-3.7	2	41A	PHE	3.78	1686	250
[3d-H]⁺	-3.9	1	8A	VAL	3.74	1694	20
[3d-H]⁺	-3.9	2	36A	THR	3.92	1700	218
[3e-H]⁺	-4.0	1	36A	THR	3.47	1695	218
		2	41A	PHE	3.71	1698	252
		3	41A	PHE	3.61	1696	250
[3f-H]⁺	-3.8	1	36A	THR	3.64	1695	218
		2	41A	PHE	3.70	1698	252
		3	41A	PHE	3.58	1696	250
[3g-H]⁺	-3.0	1	34A	ASN	3.91	1694	203
		2	36A	THR	3.73	1695	218
		3	41A	PHE	3.66	1695	250
[3h-H]⁺	-3.0	1	75B	ARG	3.98	1686	1386
[3i-H]⁺	-3.3	1	7A	PRO	3.70	1694	12
		2	77B	VAL	3.54	1686	1408
		3	114B	GLN	3.77	1695	1685