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Figure 4
Plot of isosurfaces of the aNCI between (a) ibuprofen and (b) sila-ibuprofen, and the neighbouring molecules inside COX-II. For a better view of the isosurfaces, the orientation is rotated by about 180° com­pared to Fig. 3[link]. Blue-coloured isosurfaces refer to attractive (electrostatic) interactions, whereas green refer to weaker (dispersion) interactions, while orange refers to repulsion. Neighbouring stick-style molecules are colour coded as follows: grey = Arg, blue–grey = GlyAla, yellow–brown = MetVal, purple = Phe, yellow–pink = SerLeu and green = Tyr. The visualization was made using VMD (Humphrey et al., 1996BB22).

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 77| Part 6| December 2021| Pages 892-905
https://doi.org/10.1107/S2052520621009379
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