4-aroylpiperidines and 4-(α-hydroxyphenyl)piperidines as selective sigma-1 receptor ligands: synthesis, preliminary pharmacological evaluation and computational studies

Table 4 Computed molecular descriptors, experimental and theoretically obtained binding affinities for σ₁ receptor (obtained with the best model, Eq. 3)

Compd	d	S _vdW	S _wat	A _vdW	μ _D(AM1)	ΔG ^exp	ΔG ^pred	ΔG ^res
7a	1.03	328.65	550.09	304.36	1.55	−0.47	−1.02	0.55
7b	1.01	356.64	591.24	335.12	2.16	−2.64	−1.95	−0.69
7c	1.05	343.45	565.21	317.53	1.69	−0.78	−1.16	0.38
7d	1.07	347.51	564.98	328.09	6.67	−2.64	−2.78	0.14
7e	1.14	354.30	588.50	329.31	1.58	−0.15	−1.19	1.04
7f	0.97	345.98	575.78	317.19	3.13	−1.06	−0.33	−0.73
8a	1.03	341.05	554.61	309.59	1.64	−0.15	−0.30	0.15
8b	1.09	365.46	594.35	340.35	2.07	−2.64	−1.75	−0.89
8c	1.03	353.34	575.63	322.77	1.39	−0.39	−0.53	0.14
8d	1.05	356.39	568.95	333.33	4.69	−2.72	−2.54	−0.18
8e	1.12	363.84	588.79	334.55	1.55	−0.72	−1.02	0.3
8f	0.97	356.88	581.58	322.42	0.36	−0.16	0.24	0.4
9d	1.11	491.05	756.77	345.12	4.60	−2.64	−2.79	0.15
9e	1.18	502.38	783.44	459.34	1.64	−0.47	−0.49	0.02

These are the structures of the compounds with the assigned positions. Preferable to be inserted in the scheme

ISSN: 2661-801X