Investigation of TEM-1 and SHV-1 Beta-Lactamase ligand binding

Pinar Kanlikiliçer; Elif Özkirimli Ölmez; Nilay Büdeyri; Berna Sariyar Akbulut

doi:10.1109/HIBIT.2010.5478885

Investigation of TEM-1 and SHV-1 Beta-Lactamase ligand binding

Pinar Kanlikiliçer, Elif Özkirimli Ölmez, Nilay Büdeyri, Berna Sariyar Akbulut

Experimental Therapeutics

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

4 Scopus citations

Abstract

The abuse, overuse and misuse of beta-lactam antibiotics in treating bacterial infections have caused bacteria to develop resistance against them. One common antibiotic resistance mechanism utilized by bacteria is the production of beta-lactamase enzymes that cleave the amide bond in betalactam ring rendering the antibiotic ineffective. One way to combat this problem is to use beta-lactamase inhibitors in combination with beta-lactam antibiotics. Beta-lactamase inhibitor protein (BLIP) is an effective inhibitor of class A betalactamases such as TEM-1 and SHV-1. In the current research, the binding of BLIP to TEM-1 and to SHV-1 beta lactamase was investigated using molecular dynamics simulations. The binding free energies of BLIP complex with TEM-1 and SHV-1 betalactamases were calculated using Molecular Mechanic Poisson Bolztmann Surface Area (MM-PBSA) methodology. It was found that BLIP has significant differences in binding affinities toward TEM-1 and SHV-1 beta-lactamases.

Original language	English (US)
Title of host publication	2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010
Pages	167-172
Number of pages	6
DOIs	https://doi.org/10.1109/HIBIT.2010.5478885
State	Published - 2010
Event	2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010 - Antalya, Turkey Duration: Apr 20 2010 → Apr 22 2010

Publication series

Name	2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010

Other

Other	2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010
Country/Territory	Turkey
City	Antalya
Period	4/20/10 → 4/22/10

Keywords

BLIP
Binding free energy
Molecular dynamics
SHV-1 beta-lactamase
Tem-1 beta-lactamase

ASJC Scopus subject areas

Biomedical Engineering
Health Informatics
Health Information Management

Access to Document

10.1109/HIBIT.2010.5478885

Cite this

Kanlikiliçer, P., Ölmez, E. Ö., Büdeyri, N., & Akbulut, B. S. (2010). Investigation of TEM-1 and SHV-1 Beta-Lactamase ligand binding. In 2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010 (pp. 167-172). Article 5478885 (2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010). https://doi.org/10.1109/HIBIT.2010.5478885

Investigation of TEM-1 and SHV-1 Beta-Lactamase ligand binding. / Kanlikiliçer, Pinar; Ölmez, Elif Özkirimli; Büdeyri, Nilay et al.
2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010. 2010. p. 167-172 5478885 (2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Kanlikiliçer, P, Ölmez, EÖ, Büdeyri, N & Akbulut, BS 2010, Investigation of TEM-1 and SHV-1 Beta-Lactamase ligand binding. in 2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010., 5478885, 2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010, pp. 167-172, 2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010, Antalya, Turkey, 4/20/10. https://doi.org/10.1109/HIBIT.2010.5478885

@inproceedings{6ff4b36c983a4532ad8a8ee4e0e4c6f0,

title = "Investigation of TEM-1 and SHV-1 Beta-Lactamase ligand binding",

abstract = "The abuse, overuse and misuse of beta-lactam antibiotics in treating bacterial infections have caused bacteria to develop resistance against them. One common antibiotic resistance mechanism utilized by bacteria is the production of beta-lactamase enzymes that cleave the amide bond in betalactam ring rendering the antibiotic ineffective. One way to combat this problem is to use beta-lactamase inhibitors in combination with beta-lactam antibiotics. Beta-lactamase inhibitor protein (BLIP) is an effective inhibitor of class A betalactamases such as TEM-1 and SHV-1. In the current research, the binding of BLIP to TEM-1 and to SHV-1 beta lactamase was investigated using molecular dynamics simulations. The binding free energies of BLIP complex with TEM-1 and SHV-1 betalactamases were calculated using Molecular Mechanic Poisson Bolztmann Surface Area (MM-PBSA) methodology. It was found that BLIP has significant differences in binding affinities toward TEM-1 and SHV-1 beta-lactamases.",

keywords = "BLIP, Binding free energy, Molecular dynamics, SHV-1 beta-lactamase, Tem-1 beta-lactamase",

author = "Pinar Kanlikili{\c c}er and {\"O}lmez, {Elif {\"O}zkirimli} and Nilay B{\"u}deyri and Akbulut, {Berna Sariyar}",

note = "Copyright: Copyright 2010 Elsevier B.V., All rights reserved.; 2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010 ; Conference date: 20-04-2010 Through 22-04-2010",

year = "2010",

doi = "10.1109/HIBIT.2010.5478885",

language = "English (US)",

isbn = "9781424459704",

series = "2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010",

pages = "167--172",

booktitle = "2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010",

}

TY - GEN

T1 - Investigation of TEM-1 and SHV-1 Beta-Lactamase ligand binding

AU - Kanlikiliçer, Pinar

AU - Ölmez, Elif Özkirimli

AU - Büdeyri, Nilay

AU - Akbulut, Berna Sariyar

PY - 2010

Y1 - 2010

N2 - The abuse, overuse and misuse of beta-lactam antibiotics in treating bacterial infections have caused bacteria to develop resistance against them. One common antibiotic resistance mechanism utilized by bacteria is the production of beta-lactamase enzymes that cleave the amide bond in betalactam ring rendering the antibiotic ineffective. One way to combat this problem is to use beta-lactamase inhibitors in combination with beta-lactam antibiotics. Beta-lactamase inhibitor protein (BLIP) is an effective inhibitor of class A betalactamases such as TEM-1 and SHV-1. In the current research, the binding of BLIP to TEM-1 and to SHV-1 beta lactamase was investigated using molecular dynamics simulations. The binding free energies of BLIP complex with TEM-1 and SHV-1 betalactamases were calculated using Molecular Mechanic Poisson Bolztmann Surface Area (MM-PBSA) methodology. It was found that BLIP has significant differences in binding affinities toward TEM-1 and SHV-1 beta-lactamases.

AB - The abuse, overuse and misuse of beta-lactam antibiotics in treating bacterial infections have caused bacteria to develop resistance against them. One common antibiotic resistance mechanism utilized by bacteria is the production of beta-lactamase enzymes that cleave the amide bond in betalactam ring rendering the antibiotic ineffective. One way to combat this problem is to use beta-lactamase inhibitors in combination with beta-lactam antibiotics. Beta-lactamase inhibitor protein (BLIP) is an effective inhibitor of class A betalactamases such as TEM-1 and SHV-1. In the current research, the binding of BLIP to TEM-1 and to SHV-1 beta lactamase was investigated using molecular dynamics simulations. The binding free energies of BLIP complex with TEM-1 and SHV-1 betalactamases were calculated using Molecular Mechanic Poisson Bolztmann Surface Area (MM-PBSA) methodology. It was found that BLIP has significant differences in binding affinities toward TEM-1 and SHV-1 beta-lactamases.

KW - BLIP

KW - Binding free energy

KW - Molecular dynamics

KW - SHV-1 beta-lactamase

KW - Tem-1 beta-lactamase

UR - http://www.scopus.com/inward/record.url?scp=77954466604&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77954466604&partnerID=8YFLogxK

U2 - 10.1109/HIBIT.2010.5478885

DO - 10.1109/HIBIT.2010.5478885

M3 - Conference contribution

AN - SCOPUS:77954466604

SN - 9781424459704

T3 - 2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010

SP - 167

EP - 172

BT - 2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010

T2 - 2010 5th International Symposium on Health Informatics and Bioinformatics, HIBIT 2010

Y2 - 20 April 2010 through 22 April 2010

ER -

Investigation of TEM-1 and SHV-1 Beta-Lactamase ligand binding

Abstract

Publication series

Other

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this