Table 2.

Bioinformative Details of the Studied Interactions

Ligand/Properties	[4-(Propan-2-yl) Phenyl]Carbamic Acid	L-Tyrosine	L-DOPA	Norepinephrine	Epinephrine
Number of conformations in best cluster	3	13	14	92	22
RMSD from reference structure (angstrom)	63.31	63.48	63.59	64.51	54.45
Estimated Free Energy of Binding (kcal/mol)	−6.95	−5.96	−5.6	−8.52	−4.56
Estimated Inhibition Constant, Ki (μM)	8	42.74	79.17	0.569	457.64
Final Intermolecular Energy (kcal/mol)	−7.85	−7.75	−7.68	−10.31	−6.35
vdW + Hbond + desolv Energy (kcal/mol)	−3.28	−2.17	−2.55	−5.98	−4.79
Electrostatic Energy (kcal/mol)	−4.79	−5.58	−5.13	−4.33	−1.56
Final Total Internal Energy (kcal/mol)	−0.05	−1.28	−1.83	0.1	−0.59
Torsional Free Energy (kcal/mol)	0.89	1.79	2.09	1.79	1.79
Unbound System’s Energy (kcal/mol)	−0.05	−1.28	−1.83	0.1	−0.59
Temperature (K)	298.15	298.15	298.15	298.15	298.15