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VOL. 76 (2), 223-239, 2010 PREDICTION OF LIGAND BINDING ENERGY...

fact, between 2 and 3 hydroxyl groups the best average energy of
binding can be found, due to a better disposition for hydrogen
bonding interactions with cavity residues.

Figure 5. Statistical analysis of Arg81 interaction and energy dependency of num-
ber of OH groups.

Regarding the spatial arrangement of the groups, the analysis of
the values in Table 2 clearly shows a trend towards better energy
when introducing interactions that mimic those produced by the
ligands in the training set, especially with the residues Arg81 and
Gln40 and with Thr205. A statistical analysis of the two samples
(with and without interaction at Arg81-Gln40) was carried out to
identify the relevance of the interaction (t-value). The difference
in average energy values was found within a significance of 95%
(p = 0.0049). The rest of interactions were not found relevant to
achieve lower energies of binding.

4. CONCLUSIONS

Here, we developed a computational model to describe the
interactions of flavonoids with glucocorticoid receptor in high detail,
allowing the design of new anti-inflammatory agents based on
the hydroxyflavone skeleton. Hydrogen bonding was found to be the
most important type of interaction, in special with residues Arg81
and Gln40 (with statistical significance) and Thr205.

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