Conformations of higher gangliosides and their binding with cholera toxin - investigation by molecular modeling, molecular mechanics, and molecular dynamics

Journal of Biomolecular Structure & Dynamics
D Jeya Sundara Sharmila, K Veluraja

Abstract

Molecular mechanics and molecular dynamics studies are performed to investigate the conformational preference of cell surface higher gangliosides (GT1A and GT1B) and their interaction with Cholera Toxin. The water mediated hydrogen bonding network exists between sugar residues in gangliosides. An integrated molecular modeling, molecular mechanics, and molecular dynamics calculation of cholera toxin complexed with GT1A and GT1B reveal that, the active site of cholera toxin can accommodate these higher gangliosides. Direct and water mediated hydrogen bonding interactions stabilize these binding modes and play an essential role in defining the order of specificity for different higher ganglioside towards cholera toxin. This study identifies that the binding site of cholera toxin is shallow and can accommodate a maximum of two NeuNAc residues. The NeuNAc binding site of cholera toxin may be crucial for the design of inhibitors that can prevent the infection of cholera.

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Citations

Jan 11, 2011·Indian Journal of Pharmaceutical Sciences·T Femlin BlessiaD J S Sharmila
Jan 11, 2014·Biochimica Et Biophysica Acta·Moutusi MannaIlpo Vattulainen
Sep 1, 2009·Expert Opinion on Drug Discovery·Guangtao Zhang
Feb 14, 2015·Glycoconjugate Journal·J Jino Blessy, D Jeya Sundara Sharmila
Jul 31, 2016·Journal of Molecular Graphics & Modelling·Akshay SridharAshok Kumar Dasmahapatra

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