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

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

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