Table 3.

Docking and MM/GBSA scores of analyzed bile acids within the TAS2R1 binding site.

	Activation thresholds [µM]	Docking scores [kcal/mol]	MM/GBSA dG Bind [kcal/mol]
Taurolithocholic Acid	0.30	−5.61	−86.45
Lithocholic Acid	0.30	−5.28	−70.11
Chenodeoxycholic Acid	3.00	−5.08	−69.75
Ursodeoxycholic Acid	3.00	−5.78	−69.60
Deoxycholic Acid	3.00	−5.43	−68.36
Cholic Acid	100.00	−4.57	−65.75
Glycocholic Acid	100.00	−3.36	−65.27
Taurocholic Acid	100.00	−3.33	−48.76