Virtual screening and in silico design of novel inhibitors of bacterial lectins

KULHÁNEK, Petr, Jan ALÁN and Jaroslav KOČA. Virtual screening and in silico design of novel inhibitors of bacterial lectins. In Modeling Interactions in Biomolecules V, Kutná Hora, Czech Republic. 2011.

Basic information

Original name

Virtual screening and in silico design of novel inhibitors of bacterial lectins

Authors

KULHÁNEK, Petr (203 Czech Republic, belonging to the institution), Jan ALÁN (203 Czech Republic, belonging to the institution) and Jaroslav KOČA (203 Czech Republic, guarantor, belonging to the institution)

Edition

Modeling Interactions in Biomolecules V, Kutná Hora, Czech Republic, 2011

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Other information

Language

English

Type of outcome

Konferenční abstrakt

Field of Study

10600 1.6 Biological sciences

Country of publisher

Czech Republic

Confidentiality degree

není předmětem státního či obchodního tajemství

RIV identification code

RIV/00216224:14740/11:00050027

Organization unit

Central European Institute of Technology

Keywords in English

lectins; virtual screening

Tags

rivok

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Abstract

V originále

Bacterium Pseudomonas aeruginosa is a human opportunistic pathogen. It can cause infection of immunocompromised people or people suffering from cystic fibrosis, which is often fatal. Bacterial colonization of human tissues is mediated by interaction of bacterial surface proteins – lectins – with cellular surface carbohydrates. PA-IIL is Pseudomonas aeruginosa tetrameric lectin, which contains two calcium ions in each binding site and recognizes fucosylated oligosaccharides1. Saturation of bacterial surface lectins by specially designed compounds might prevent adhesion to host tissues and thus suppress the infection. In this work, virtual screening and docking were used for identification of compounds that might inhibit this interaction and be potentially used as a new generation of antibiotics.

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Links

GA303/09/1168, research and development project	Name: Lektiny z lidských patogenů - struktura, funkce, inženýrství Investor: Czech Science Foundation, Lectins from human pathogens - structure, function, engineering
GD301/09/H004, research and development project	Name: Molekulární a strukturní biologie vybraných cytostatik. Od mechanistických studií k chemoterapii rakoviny Investor: Czech Science Foundation
LC06030, research and development project	Name: Biomolekulární centrum Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular centre
ME08008, research and development project	Name: Návrh antibakteriálních a antivirových léků na bázi cukrů a glykomimetik Investor: Ministry of Education, Youth and Sports of the CR, Design of Carbohydrates and Glycomimetics as Antibacterial and Antiviral Drugs, Research and Development Programme KONTAKT (ME)
MSM0021622413, plan (intention)	Name: Proteiny v metabolismu a při interakci organismů s prostředím Investor: Ministry of Education, Youth and Sports of the CR, Proteins in metabolism and interaction of organisms with the environment
205872, interní kód MU	Name: Program developing interdisciplinary research POtential for the STudies of BIOMolecular INteractions (Acronym: POSTBIOMIN) Investor: European Union, Program developing interdisciplinary research POtential for the STudies of BIOMolecular INteractions, Capacities