The Dynamics of OXA-23 β-Lactamase from Acinetobacter baumannii

Author:

Arrigoni Roberto1ORCID,Ballini Andrea2ORCID,Santacroce Luigi3ORCID,Palese Luigi Leonardo4ORCID

Affiliation:

1. CNR Institute of Biomembranes, Bioenergetics and Molecular Biotechnologies (IBIOM), 70126 Bari, Italy

2. Department of Clinical and Experimental Medicine, University of Foggia, 71122 Foggia, Italy

3. Interdisciplinary Department of Medicine (DIM), University of Bari ‘Aldo Moro’, 70124 Bari, Italy

4. Department of Translational Biomedicine and Neurosciences—(DiBraiN), University of Bari ‘Aldo Moro’, 70124 Bari, Italy

Abstract

Antibiotic resistance is a pressing topic, which also affects β-lactam antibiotic molecules. Until a few years ago, it was considered no more than an interesting species from an academic point of view, Acinetobacter baumanii is today one of the most serious threats to public health, so much so that it has been declared one of the species for which the search for new antibiotics, or new ways to avoid its resistance, is an absolute priority according to WHO. Although there are several molecular mechanisms that are responsible for the extreme resistance of A. baumanii to antibiotics, a class D β-lactamase is the main cause for the clinical concern of this bacterial species. In this work, we analyzed the A. baumanii OXA-23 protein via molecular dynamics. The results obtained show that this protein is able to assume different conformations, especially in some regions around the active site. Part of the OXA-23 protein has considerable conformational motility, while the rest is less mobile. The importance of these observations for understanding the functioning mechanism of the enzyme as well as for designing new effective molecules for the treatment of A. baumanii is discussed.

Publisher

MDPI AG

Subject

Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Spectroscopy,Molecular Biology,General Medicine,Catalysis

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