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![Illustration of the 3D chemical structure of Levofloxacin hemihydrate Credit: Scientia Pharmaceutica (2023). DOI: 10.3390/scipharm92010001 Pharmacists recommend ways to increase the activity of levofloxacin and overcome bacterial resistance.](https://scx1.b-cdn.net/csz/news/800a/2024/pharmacists-propose-wa-1.jpg)
Illustration of the 3D chemical structure of Levofloxacin hemihydrate Credit: Pharmaceutical Science (2023). DOI: 10.3390/scipharm92010001
The antibacterial drug levofloxacin is used to treat pneumonia, sinusitis, genitourinary infections and other infections. It is included in the WHO Model List of Essential Medicines. In terms of its chemical structure, it is a third-generation fluoroquinolone—a fully synthetic substance of the quinolone type.
Generation refers to the different modifications of quinolones that are used in different areas. Quinolones of various species are widely used, but bacteria—for example, pneumococcus and Staphylococcus aureus—develop resistance to them. Pharmacists from RUDN University studied several derivatives of levofloxacin in order to find potential candidates for new antibacterial drugs and to find out which structural elements are responsible. Biological activity of substances.
“One of the ways to improve the kinetic and dynamic properties of drugs is to study the properties of the products that are formed as a result of their transformation,” says Elena Yuspinskaya, Doctor of Pharmaceutical Sciences, Professor, Associate Professor of the Department of Pharmaceutical Sciences. . and toxic chemistry of RUDN University said.
For the experiment, scientists used the pharmaceutical substance levofloxacin. To predict what biological activity its derivatives would have, the authors simulated them, along with molecular docking “poses” (in silico) on a computer. A total of five derivatives and levofloxacin were studied. Biological activity was evaluated using 7 different types of activity: antibacterial and antitumor effects, inhibition of specific enzymes, etc.
Modeling made it possible to determine which structural elements of levofloxacin are responsible for its action. Thus, without the carboxyl group in the structure, the antimicrobial activity of the substance is reduced by half. Non-standard actions appear – for example, suppression of cytochrome P450 enzymes. For the most promising modifications, the authors obtained 3D renderings. Based on these results, it will be possible to find new drugs. Levofloxacin.
“In silico results allowed us to explore quantitative structure-activity relationships and predict molecular mechanisms of activity. This is of applicable interest for targeted drug discovery,” said Elena Yuspinskaya, Doctor of Pharmaceutical Sciences. , Professor, Associate Professor, Department of Pharmaceuticals. and toxic chemistry of RUDN University said.
There is study published In the journal Pharmaceutical Science.
More information:
Elena V. Uspenskaya et al, In Silico Activity Prediction and Docking Studies of the Binding Mechanism of Levofloxacin Structural Derivatives to the Active Receptor Sites of Bacterial Type IIA Topoisomerases, Pharmaceutical Science (2023). DOI: 10.3390/scipharm92010001
Provided by Scientific Project Lomonosov
Reference: Pharmacists suggest ways to increase levofloxacin activity and overcome bacterial resistance (2024, February 21) Accessed February 22, 2024 at https://phys.org/news/2024-02-pharmacists-ways-levofloxacin-bacterial- Retrieved from resistance.html
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