Searching hit potential antimicrobials in natural compounds space against biofilm formation
Biofilms are communities of microorganisms that can colonize biotic and abiotic surfaces and thus play a significant role in the persistence of bacterial infection and resistance to antimicrobial. About 65% and 80% of microbial and chronic infections are associated with biofilm formation, respective...
- Autores:
-
Pestana-Nobles, Roberto
Leyva-Rojas, Jorge A.
Yosa, Juvenal
- Tipo de recurso:
- Fecha de publicación:
- 2020
- Institución:
- Universidad Simón Bolívar
- Repositorio:
- Repositorio Digital USB
- Idioma:
- eng
- OAI Identifier:
- oai:bonga.unisimon.edu.co:20.500.12442/6838
- Palabra clave:
- Biofilms
Virtual screening
Molecular dynamics
Natural products
Binding energy
Trans-aconitic acid
hit-to-lead
- Rights
- openAccess
- License
- Attribution-NonCommercial-NoDerivatives 4.0 Internacional
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Searching hit potential antimicrobials in natural compounds space against biofilm formation |
| title |
Searching hit potential antimicrobials in natural compounds space against biofilm formation |
| spellingShingle |
Searching hit potential antimicrobials in natural compounds space against biofilm formation Biofilms Virtual screening Molecular dynamics Natural products Binding energy Trans-aconitic acid hit-to-lead |
| title_short |
Searching hit potential antimicrobials in natural compounds space against biofilm formation |
| title_full |
Searching hit potential antimicrobials in natural compounds space against biofilm formation |
| title_fullStr |
Searching hit potential antimicrobials in natural compounds space against biofilm formation |
| title_full_unstemmed |
Searching hit potential antimicrobials in natural compounds space against biofilm formation |
| title_sort |
Searching hit potential antimicrobials in natural compounds space against biofilm formation |
| dc.creator.fl_str_mv |
Pestana-Nobles, Roberto Leyva-Rojas, Jorge A. Yosa, Juvenal |
| dc.contributor.author.none.fl_str_mv |
Pestana-Nobles, Roberto Leyva-Rojas, Jorge A. Yosa, Juvenal |
| dc.subject.eng.fl_str_mv |
Biofilms Virtual screening Molecular dynamics Natural products Binding energy Trans-aconitic acid hit-to-lead |
| topic |
Biofilms Virtual screening Molecular dynamics Natural products Binding energy Trans-aconitic acid hit-to-lead |
| description |
Biofilms are communities of microorganisms that can colonize biotic and abiotic surfaces and thus play a significant role in the persistence of bacterial infection and resistance to antimicrobial. About 65% and 80% of microbial and chronic infections are associated with biofilm formation, respectively. The increase in infections by multi-resistant bacteria instigates the need for the discovery of novel natural-based drugs that act as inhibitory molecules. The inhibition of diguanylate cyclases (DGCs), the enzyme implicated in the synthesis of the second messenger, cyclic diguanylate (c-di-GMP), involved in the biofilm formation, represents a potential approach for preventing the biofilm development. It has been extensively studied using PleD protein as a model of DGC for in silico studies as virtual screening and as a model for in vitro studies in biofilms formation. This study aimed to search for natural products capable of inhibiting the Caulobacter crescentus enzyme PleD. For this purpose, 224,205 molecules from the natural products ZINC15 database, have been evaluated through molecular docking and molecular dynamic simulation. Our results suggest trans-Aconitic acid (TAA) as a possible starting point for hit-to-lead methodologies to obtain new inhibitors of the PleD protein and hence blocking the biofilm formation. |
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2020 |
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2020-12-03T16:36:19Z |
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2020-12-03T16:36:19Z |
| dc.date.issued.none.fl_str_mv |
2020 |
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http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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info:eu-repo/semantics/article |
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Artículo científico |
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14203049 |
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https://hdl.handle.net/20.500.12442/6838 |
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doi:10.3390/molecules25225334 https://www.mdpi.com/1420-3049/25/22/5334 |
| identifier_str_mv |
14203049 doi:10.3390/molecules25225334 |
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https://hdl.handle.net/20.500.12442/6838 https://www.mdpi.com/1420-3049/25/22/5334 |
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eng |
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eng |
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Attribution-NonCommercial-NoDerivatives 4.0 Internacional |
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openAccess |
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pdf |
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MDPI |
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Revista: Molecules |
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Vol. 25, No. 5334, (2020) |
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Universidad Simón Bolívar |
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Pestana-Nobles, Roberto0ad9189c-4bfb-45d0-b3d6-2b7f014a7b41Leyva-Rojas, Jorge A.d84fbd01-3306-410a-b476-770d76f7a29dYosa, Juvenal2c4b72ea-c3f2-4c33-9b1c-5c00bb50737f2020-12-03T16:36:19Z2020-12-03T16:36:19Z202014203049https://hdl.handle.net/20.500.12442/6838doi:10.3390/molecules25225334https://www.mdpi.com/1420-3049/25/22/5334Biofilms are communities of microorganisms that can colonize biotic and abiotic surfaces and thus play a significant role in the persistence of bacterial infection and resistance to antimicrobial. About 65% and 80% of microbial and chronic infections are associated with biofilm formation, respectively. The increase in infections by multi-resistant bacteria instigates the need for the discovery of novel natural-based drugs that act as inhibitory molecules. The inhibition of diguanylate cyclases (DGCs), the enzyme implicated in the synthesis of the second messenger, cyclic diguanylate (c-di-GMP), involved in the biofilm formation, represents a potential approach for preventing the biofilm development. It has been extensively studied using PleD protein as a model of DGC for in silico studies as virtual screening and as a model for in vitro studies in biofilms formation. This study aimed to search for natural products capable of inhibiting the Caulobacter crescentus enzyme PleD. For this purpose, 224,205 molecules from the natural products ZINC15 database, have been evaluated through molecular docking and molecular dynamic simulation. Our results suggest trans-Aconitic acid (TAA) as a possible starting point for hit-to-lead methodologies to obtain new inhibitors of the PleD protein and hence blocking the biofilm formation.pdfengMDPIAttribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Revista: MoleculesVol. 25, No. 5334, (2020)BiofilmsVirtual screeningMolecular dynamicsNatural productsBinding energyTrans-aconitic acidhit-to-leadSearching hit potential antimicrobials in natural compounds space against biofilm formationinfo:eu-repo/semantics/articleArtículo científicohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_2df8fbb1Flemming, H.C.; Wingender, J.; Szewzyk, U.; Steinberg, P.; Rice, S.A.; Kjelleberg, S. Biofilms: An emergent form of bacterial life. Nat. Rev. Microbiol. 2016, 14, 563–575.Yin, W.; Wang, Y.; Liu, L.; He, J. 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