| Full text | |
| Author(s): |
de Azevedo, Erika Chang
;
Nascimento, Alessandro S.
Total Authors: 2
|
| Document type: | Journal article |
| Source: | Biochimie; v. 197, p. 8-pg., 2022-02-03. |
| Abstract | |
Infectious diseases account for 25% of the causes of death worldwide and this rate is expected to increase due to antibiotic resistance. Among the bacteria associated with healthcare infections, Staphylococcus aureus is a prevalent pathogen and about 50% of the isolates are found to be methicillin-resistant. Here we describe the identification of ticarcillin as a weak binder of the S. aureus UDP-N-acetylglucosamine 2-epimerase. After a docking screening, ticarcillin was identified as a ligand in using the recently proposed isothermal analysis of differential scanning fluorimetry data. Finally, an equilibrium MD simulation confirmed the docking binding mode as a stable pose, with large contributions to the binding energy coming from interactions between Arg206 and Arg207 and the carboxylate groups in ticarcillin. (C) 2022 Elsevier B.V. and Societe Francaise de Biochimie et Biologie Moleculaire (SFBBM). All rights reserved. (AU) | |
| FAPESP's process: | 17/18173-0 - Mechanisms Involved in Resistance to Antibiotics: Wall Teichoic Acids and Biofilms as Molecular Targets |
| Grantee: | Alessandro Silva Nascimento |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 15/26722-8 - Drug discovery against human infectious diseases |
| Grantee: | Carsten Wrenger |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 15/13684-0 - Structural and functional studies of enzymes that participate in complex carbohydrates synthesis and degradation |
| Grantee: | Igor Polikarpov |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 20/03983-9 - Structural investigation of ramnose synthesis and implications in antibiotic resistance |
| Grantee: | Alessandro Silva Nascimento |
| Support Opportunities: | Regular Research Grants |