Computational studies of the binding mechanism of calmodulin with chrysin.

Abstract:

:Calmodulin (CaM) plays a crucial role in metabolism and physiology of eukaryotes by regulating biological activities. Multiple lines of evidences indicate that the phosphorylated flavonoids possess relatively stronger affinities for proteins by forming non-covalent complexes with them, and that the cellular functions are often triggered by this kind of interactions. Chrysin is one of the phosphorylated flavonoids that exist ubiquitously in plants and have remarkably beneficial pharmacological effects. In this study, the molecular docking tools were utilized to investigate the interactions of CaM with chrysin. Two different favorable binding modes have been observed. To complement the results obtained by the molecular docking study, an in-depth investigation into the binding modes was conducted with the molecular dynamics (MD) simulation to explore the binding profile and energy landscape. Based on the results thus obtained, a clear definition of the binding pocket for each of the two binding modes has been revealed. These findings may shed light upon the binding interactions of CaM with chrysin, providing a solid molecular basis for subset analysis of its pharmacological benefits.

authors

Li L,Wei DQ,Wang JF,Chou KC

doi

10.1016/j.bbrc.2007.05.053

subject

Has Abstract

pub_date

2007-07-13 00:00:00

pages

1102-7

issue

4

eissn

0006-291X

issn

1090-2104

pii

S0006-291X(07)01010-8

journal_volume

358

pub_type

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