Resumen de 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
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%.
