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Docking and Molecular Dynamic of Microalgae Compounds as Potential Inhibitors of Beta-Lactamase

Bacterial resistance is responsible for a wide variety of health problems, both in children and adults. The persistence of symptoms and infections are mainly treated with β-lactam antibiotics. The increasing resistance to those antibiotics by bacterial pathogens generated the emergence of extended-s...

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Autores principales: Pestana-Nobles, Roberto, Aranguren-Díaz, Yani, Machado-Sierra, Elwi, Yosa, Juvenal, Galan-Freyle, Nataly J., Sepulveda-Montaño, Laura X., Kuroda, Daniel G., Pacheco-Londoño, Leonardo C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8836116/
https://www.ncbi.nlm.nih.gov/pubmed/35163569
http://dx.doi.org/10.3390/ijms23031630
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author Pestana-Nobles, Roberto
Aranguren-Díaz, Yani
Machado-Sierra, Elwi
Yosa, Juvenal
Galan-Freyle, Nataly J.
Sepulveda-Montaño, Laura X.
Kuroda, Daniel G.
Pacheco-Londoño, Leonardo C.
author_facet Pestana-Nobles, Roberto
Aranguren-Díaz, Yani
Machado-Sierra, Elwi
Yosa, Juvenal
Galan-Freyle, Nataly J.
Sepulveda-Montaño, Laura X.
Kuroda, Daniel G.
Pacheco-Londoño, Leonardo C.
author_sort Pestana-Nobles, Roberto
collection PubMed
description Bacterial resistance is responsible for a wide variety of health problems, both in children and adults. The persistence of symptoms and infections are mainly treated with β-lactam antibiotics. The increasing resistance to those antibiotics by bacterial pathogens generated the emergence of extended-spectrum β-lactamases (ESBLs), an actual public health problem. This is due to rapid mutations of bacteria when exposed to antibiotics. In this case, β-lactamases are enzymes used by bacteria to hydrolyze the beta-lactam rings present in the antibiotics. Therefore, it was necessary to explore novel molecules as potential β-lactamases inhibitors to find antibacterial compounds against infection caused by ESBLs. A computational methodology based on molecular docking and molecular dynamic simulations was used to find new microalgae metabolites inhibitors of β-lactamase. Six 3D β-lactamase proteins were selected, and the molecular docking revealed that the metabolites belonging to the same structural families, such as phenylacridine (4-Ph), quercetin (Qn), and cryptophycin (Cryp), exhibit a better binding score and binding energy than commercial clinical medicine β-lactamase inhibitors, such as clavulanic acid, sulbactam, and tazobactam. These results indicate that 4-Ph, Qn, and Cryp molecules, homologous from microalgae metabolites, could be used, likely as novel β-lactamase inhibitors or as structural templates for new in-silico pharmaceutical designs, with the possibility of combatting β-lactam resistance
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spelling pubmed-88361162022-02-12 Docking and Molecular Dynamic of Microalgae Compounds as Potential Inhibitors of Beta-Lactamase Pestana-Nobles, Roberto Aranguren-Díaz, Yani Machado-Sierra, Elwi Yosa, Juvenal Galan-Freyle, Nataly J. Sepulveda-Montaño, Laura X. Kuroda, Daniel G. Pacheco-Londoño, Leonardo C. Int J Mol Sci Article Bacterial resistance is responsible for a wide variety of health problems, both in children and adults. The persistence of symptoms and infections are mainly treated with β-lactam antibiotics. The increasing resistance to those antibiotics by bacterial pathogens generated the emergence of extended-spectrum β-lactamases (ESBLs), an actual public health problem. This is due to rapid mutations of bacteria when exposed to antibiotics. In this case, β-lactamases are enzymes used by bacteria to hydrolyze the beta-lactam rings present in the antibiotics. Therefore, it was necessary to explore novel molecules as potential β-lactamases inhibitors to find antibacterial compounds against infection caused by ESBLs. A computational methodology based on molecular docking and molecular dynamic simulations was used to find new microalgae metabolites inhibitors of β-lactamase. Six 3D β-lactamase proteins were selected, and the molecular docking revealed that the metabolites belonging to the same structural families, such as phenylacridine (4-Ph), quercetin (Qn), and cryptophycin (Cryp), exhibit a better binding score and binding energy than commercial clinical medicine β-lactamase inhibitors, such as clavulanic acid, sulbactam, and tazobactam. These results indicate that 4-Ph, Qn, and Cryp molecules, homologous from microalgae metabolites, could be used, likely as novel β-lactamase inhibitors or as structural templates for new in-silico pharmaceutical designs, with the possibility of combatting β-lactam resistance MDPI 2022-01-31 /pmc/articles/PMC8836116/ /pubmed/35163569 http://dx.doi.org/10.3390/ijms23031630 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Pestana-Nobles, Roberto
Aranguren-Díaz, Yani
Machado-Sierra, Elwi
Yosa, Juvenal
Galan-Freyle, Nataly J.
Sepulveda-Montaño, Laura X.
Kuroda, Daniel G.
Pacheco-Londoño, Leonardo C.
Docking and Molecular Dynamic of Microalgae Compounds as Potential Inhibitors of Beta-Lactamase
title Docking and Molecular Dynamic of Microalgae Compounds as Potential Inhibitors of Beta-Lactamase
title_full Docking and Molecular Dynamic of Microalgae Compounds as Potential Inhibitors of Beta-Lactamase
title_fullStr Docking and Molecular Dynamic of Microalgae Compounds as Potential Inhibitors of Beta-Lactamase
title_full_unstemmed Docking and Molecular Dynamic of Microalgae Compounds as Potential Inhibitors of Beta-Lactamase
title_short Docking and Molecular Dynamic of Microalgae Compounds as Potential Inhibitors of Beta-Lactamase
title_sort docking and molecular dynamic of microalgae compounds as potential inhibitors of beta-lactamase
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8836116/
https://www.ncbi.nlm.nih.gov/pubmed/35163569
http://dx.doi.org/10.3390/ijms23031630
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