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Fig. 3 | Chemistry Central Journal

Fig. 3

From: Molecular recognition of flunarizine dihydrochloride and β-cyclodextrin inclusion complex by NMR and computational approaches

Fig. 3

Computational best molecular docked conformation model of β-CD:FLN inclusion complex performed by Autodoc Vina 1.1.2 [53] showing penetration of F-substituted aromatic ring into β-CD cavity from wider rim side. The docking affinity was obtained to be − 5.4 kcal mol−1. Also, see Fig. 4 and Additional file 1: Figure S2 for other docked conformations obtained during docking. β-CD is shown as ball and stick with the surface while FLN is shown as stick bond. All atoms are shown in their elemental colour. Non-polar hydrogens are not shown for the sake of clarity. The figure was prepared using Chimera (http://www.cgl.ucsf.edu/chimera)

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BMC Chemistry

ISSN: 2661-801X

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