Table 4.

Energy, Inhibition constant and Root mean square deviation values obtained on docking of AD and L-DOPA as ligand with AQP, SERT and TrkA protein

Protein–ligand complex	Binding energy (kcal/mol)	RMSD (A)	Inhibition constant (Ki)	Final intermolecular energy (kcal/mol)	vdW + Hbond + desolv energy (kcal/mol)	Electrostatic energy (kcal/mol)	Total internal energy (kcal/mol)
AQP-AD	−8.88	147.416	307.80 nM	−12.46	−12.47	0	−4.92
AQP- LDOPA	−5.13	153.213	173.91 uM	−7.22	−4.68	2.54	−2.59
SERT-AD	−9.93	245.842	52.52 nM	−13.51	−13.45	−0.06	−1.97
SERT-LDOPA	3.93	250.543	1.32 mM	−6.02	−5.52	−0.5	−3.1
TrkA-AD	7.58	111.321	2.79 uM	−11.16	−10.95	−0.21	−3.16
TrkA-LDOPA	−6.0	115.214	39.97 uM	−8.09	−6.57	−1.52	−2.8

AQP=Aquaporin, SERT=Serotonin transporter, TrKA=Tropomyosin receptor kinase, RMSD=Root mean square deviation