Mechanism of Selective Inhibition of Yohimbine and Its Derivatives in Adrenoceptor α2 Subtypes

Table 2

Summary on the interactions between 3 ligands and the 3 α2 subtypes.

ligands	ARs	Hydrogen bond					Arene-H/arene-arene		𝐸 (kJ · mol^−1)	𝑝Ki (µM)
		Y5.38	S5.42	S5.46	Y6.55	Others	F6.51	Others
Yoh.	α2A	O-4	O-3/4	O-3	N-1			Ring-A/B-I5.32	−80.95	8.75
Yoh.	α2B	O-4		O-3	N-1		Ring-B	Ring-A-L5.32	−61.37	8.14
Yoh.	α2C	O-4	O-3/4	O-3	N-1			Ring-A/B-L5.32	−94.06	9.01
YME	α2A	O-4		O-3	N-1		Ring-B	Ring-A-I5.32	−83.16	7.47
YME	α2B	O-4		O-3			Ring-B	Ring-A/B-F412	−81.11	7.44
YME	α2C	O-4	O-3/4	O-3			Ring-B	Ring-A/B-L5.32	−85.24	8.07
YAA	α2A	O-4		O-3	N-1		Ring-A/B	Ring-A-I5.32	−77.26	6.64
YAA	α2B	O-4		O-3		NH2-D3.32	Ring-A/B	Ring-A-L5.32	−75.50	5.64
YAA	α2C	O-4	O-3/4	O-3			Ring-A	Ring-B-L5.32	−79.29	7.50