Table 6. Molecular Docking Results of Dihydropyridine Calcium Channel Blockers^a.

	pharmacodynamics						metabolism					distribution		excretion
	Cav1.2		Cav1.2β	Cav1.3
ligand	DHP	PAA		DHP	PAA	Cav3.3	CYP1A2	CYP2A6	CYP2B6	CYP3A4	CYP3A5	albumin	α1Glycp1	P-gp
α-naphthoflavone (reference ligand)							2 × 10–4
ligand X1 (reference ligand)								4.48
ligand X2 (reference ligand)									41.36
inhibitor PK9 (reference ligand)										1.2 × 105
ritonavir (reference ligand)											0.09
vincristine (reference ligand)														0.01
bendroflumethiazide		0.62	7.31	2.21	0.8	0.13				0.02	0.07	0.12	0.22	0.12
chlorthalidone		1.42	3.12	2.95	1.71	0.44	0.04			0.03	0.11	0.17	0.67	0.38
indapamide	8.02	0.42	1.52	0.83	0.78	0.75	2.23			0.03	0.09	1.07	0.12	0.25
losartan		0.79		9.69	0.59	0.36				0.08	0.19		1.03	0.24
valsartan		5.65			4.14	1.41				0.13	0.27	1.41	0.44	1.66
nifedipine	132.83*	4.21	169.02*		2.02	2.25				0.15	1.08	4.02	2.27	3.32
amlodipine	184.91*	15.70*	28.53*		11.41*	7.57				0.54	4.30		4.14	7.60
ramipril		1.42		1.53	3.28	0.85				0.16	0.16	2.27	0.50	1.73
enalapril		2.17		5.80	5.16	2.45	0.67			1.21	0.71	0.41	0.99	2.43
lisinopril		3.72			9.41	3.10				0.87	1.51	0.89	1.84	8.56
mitraphylline		0.60		1.52	0.77	0.13				0.01	0.02	0.96	0.07	0.65
8-hydroxytricetin 7-glucuronide		0.45	8.06	2.74	0.26	0.08				0.03	0.18	0.08	1.12	0.19
oleanolic acid	2.78	0.05	0.23	0.23	0.04	0.17				3 × 10–3	29 × 10–2	0.04	0.06	0.11
verbascoside		0.36			0.13	0.11				0.02	0.30	0.11	1.42	0.42
rutin		0.14	7.98	4.08	0.20	0.25				0.02	0.18	0.09	0.34	0.40
corilagin		0.09			0.08	0.15				0.03	0.04	0.49	0.21	0.24
reserpine		0.27		3.82	0.54	0.95				1.98		1.80		0.38
vincamine		2.46	3.28	4.35	1.59	1.82				0.07	0.21	7.33	0.81	1.06
coreximine		3.11		3.83	3.71	1.84				0.18	0.59	1.74	2.22	1.85
kaempferol		2.93	7.50	2.68	3.00	2.95	0.01			0.97	2.11	0.49	0.78	2.49
quercitrin		0.87			0.97					0.04	0.70	1.62	0.28	0.56
apigenin		2.96		5.57	2.84	2.67	0.01			0.52	1.27	0.42	0.79	1.64
astragalin		2.15			1.65	0.94				0.09	0.61	0.41	1.33	1.33
aucubin		6.07	8.86		5.38		2.68			2.69	4.14	7.94	3.39	8.20
adenosine						2.78	1.59			8.28		9.99
caffeic acid							0.83	5.70		6.62	9.27	1.42
tryptophan							0.41	0.50	3.14	4.70	3.95		9.24
citral							2.23	2.96
myristicin							1.05	5.92	6.55
1,8-cineole								3.48	6.84
subaphyllin						8.13	1.79			5.62
terpineol							2.90	1.52	6.12
estragole							2.82					5.85
α-linolenic acid				6.97		7.27	0.25		5.64		2.28		9.13
6-methoxybenzoxazolinone							2.42	7.10
eugenol							1.63	9.04
elemicin							2.41

^aBinding affinities are presented as dissociation constants (K_d) in μM. Dissociation constants of reference ligands of corresponding proteins and selected antihypertensive drugs are also presented. Amlodipine and nifedipine showed relatively high K_d’s for dihydropyridine (DHP) binding target Cav1.2 and phenylalkylamine (PAA) binding sites Cav1.2 β and Cav1.3. These are indicated with an asterisk (*).