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Open AccessArticle

Searching Hit Potential Antimicrobials in Natural Compounds Space against Biofilm Formation

Facultad de Ciencias Básicas y Biomédicas, Laboratorio de Simulación Molecular y Bioinformática, Universidad Simón Bolivar, Barranquilla 080002, Colombia
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These authors contributed equally to this work.
Molecules 2020, 25(22), 5334; https://doi.org/10.3390/molecules25225334
Received: 1 September 2020 / Revised: 10 October 2020 / Accepted: 20 October 2020 / Published: 16 November 2020
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. View Full-Text
Keywords: biofilms; virtual screening; molecular dynamics; natural products; binding energy; trans-aconitic acid; hit-to-lead biofilms; virtual screening; molecular dynamics; natural products; binding energy; trans-aconitic acid; hit-to-lead
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MDPI and ACS Style

Pestana-Nobles, R.; Leyva-Rojas, J.A.; Yosa, J. Searching Hit Potential Antimicrobials in Natural Compounds Space against Biofilm Formation. Molecules 2020, 25, 5334. https://doi.org/10.3390/molecules25225334

AMA Style

Pestana-Nobles R, Leyva-Rojas JA, Yosa J. Searching Hit Potential Antimicrobials in Natural Compounds Space against Biofilm Formation. Molecules. 2020; 25(22):5334. https://doi.org/10.3390/molecules25225334

Chicago/Turabian Style

Pestana-Nobles, Roberto; Leyva-Rojas, Jorge A.; Yosa, Juvenal. 2020. "Searching Hit Potential Antimicrobials in Natural Compounds Space against Biofilm Formation" Molecules 25, no. 22: 5334. https://doi.org/10.3390/molecules25225334

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