Searching Hit Potential Antimicrobials in Natural Compounds Space against Biofilm Formation.

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Roberto Pestana-NoblesJuvenal Yosa

Abstract

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 methodo...Continue Reading

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Citations

Aug 28, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Pathomwat WongrattanakamonWipawadee Yooin

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Software Mentioned

Ambertools18
ICM package
PBSA
cpptraj
AMBER package
Molecular
Chimera
Amber
ICM
MM

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