Publication details

A Theoretical Study of the Comparative Binding Affinities of PAIIL towards Monosaccharides

Authors

MISHRA Navnit Kumar KULHÁNEK Petr ŠNAJDROVÁ Lenka IMBERTY Anne KOČA Jaroslav

Year of publication 2006
Type Article in Proceedings
Conference Modeling & Design of Molecular Materials
MU Faculty or unit

Faculty of Science

Citation
Field Biochemistry
Keywords molecular dynamics lectin Pseudomonas aeruginosa
Description P. aeruginosa is an opportunistic pathogen cause variety of diseases, which are often life threatening for the cystic fibrosis patients. It synthesises two lectins: glactophilic PA-IL and fucophilic PA-IIL. Its virulance is associated with its ability to form biofilm and secrete toxic compounds. It was demostrated that P. aeruginosa induced otitis externa diffusa as well as several respiratory tract infections could be cured by simply the administration of PA-IL and PA-IIL specific sugars. To evaluate the high binding affinity of PA-IIL towards the fucose and its derivatives, we performed a theoretical investigation of their interaction energies and geometrical flexibilities around binding site. It has been observed that Ca2+ ions shows heptacoordination in the Lectin-sugar complex. By separating the calculated binding free energies into contributing terms we found that the most significant contribution comes from the van der Waals and electrostatic energy terms.
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