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An. R. Acad. Nac. Farm., 2010, 76 (2): 223-239

ARTÍCULO

Prediction of ligand binding energy and
anti-inflammatory effect of flavonoids
in the glucocorticoid receptor by molecular
dynamics simulations and linear interaction
energy method

Álvaro Cortés Cabrera*, Cristina Rueda Pérez

Unidad de Bioinformática.
Centro de Biología Molecular Severo Ochoa, CSIC-UAM.
Recibido el 23 de marzo de 2010.

ABSTRACT

Flavonoids are compounds composed of a three-ring structure
with various substitutions formed in plants, from aromatic amino
acids phenylalanine and tyrosine, to participate in the light-depend
phase of photosynthesis catalyzing electron transport. Their anti-
inflammatory properties are of special interest as adverse reactions in
humans appear to be rare. For this reason the aim of this work is to
try to explain the binding mode of flavonoids and to estimate the
binding energy of the compounds to glucocorticoids receptor using
the LIE method. Fifteen flavonoids were used to correlate calculated
binding energy with experimental values. The squared correlation
coefficient achieved is significant (R2 = 0.74 and p = 0.000) and good
description of the binding mode was obtained. Three hydrogen
binding zones were identified corresponding to aminoacids Arg81-
Gln40, Thr205-Gln111 and Leu33-Asn34. The interaction with the first
zone was found related with lower values of energy of binding with
statistically significance of 95%.

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