In silico anti-quorum sensing activities of phytocompounds of Psidium guajava in Salmonella enterica serovar Typhi

Abstract

Biofilm contributes hugely to the persistence of typhoid fever in human population and quorum sensing (QS) is an integral mechanism involved in biofilms. Interruption of the QS network has therefore been put forward as one of the important anti-virulence strategies. Methanol extract of Psidium guajava leaves has been confirmed to possess antibacterial and anti-biofilm activities against Salmonella Typhi. This study therefore aimed at investigating the interactions of phytocompounds previously identified in the extract with selected QS proteins of S. Typhi in silico. Appropriate formats of compounds were retrieved and translated using online web servers. Quantitative estimate of drug-likeness, as well as absorption, distribution, metabolism, excretion and toxicity profiles of the compounds, were assessed on ADMETlab 2.0. Three-dimensional structures of two QS proteins of S. Typhi were obtained from Protein Data Bank while others were modelled on SWISS-MODEL. Selected compounds (ligands) were docked with the four proteins via AutoDock 1.5.6 and analyzed on Discovery studio. Eight, out of the seventy-two, phyto-compounds of methanol extract of P. guajava possess desirable drug-likeness (QED > 0.67). Three of them have toxic characteristics and thus, were removed from further consideration. Molecular docking revealed that, of the 5 ligands docked against the proteins, only Benzeneethanamine, 4-methoxy- and Cyclopentadecanone, 2-hydroxy- had affinities for the proteins of interest. The affinity of Cyclopenftadecanone,2-hydroxy- for each of the proteins is higher than that of Benzeneethanamine,4-methoxy- with hydrogen bonds contributing significantly to the interactions. Benzeneethanamine, 4-methoxy- and Cyclopentadecanone,2-hydroxy- from Psidium guajava leaves possess inhibitory properties against QS proteins of S. Typhi.

Prevalence of Quorum Sensing and Virulence Factor Genes Among Pseudomonas aeruginosa Isolated from Patients Suffering from Different Infections and Their Association with Antimicrobial Resistance

“…In addition, quercetin can inhibit biofilm production and twitching motility. 57 Olaniyi et al 58 Benzene ethanamine, 4-methoxy- and Cyclopentadecanone, 2-hydroxy- from Psidium guajava leaves showed inhibitory properties against QS proteins of Salmonella Typhi .…”

Nanosystems as Quorum Quenchers Targeting Foodborne Pathogens: Understanding the Inhibition Mechanisms and Their Docking Predictions

“…Z-phytol and lonazolac molecules were recognized as candidates for in vitro inhibition. Also, in silico anti-QS activities of Benzeneethanamine, 4-methoxyand 2-Cyclopentadecanone, 2-hydroxy by a SdiA protein interaction were predicted [39]. Phytochemical berberine was studied [40] as an antibiofilm inhibitor using crystal violet microtiter plate assay; berberine showed 31.20% antibiofilm activity at 0.019 mgÁmL À1 in front S. enterica sv Typhimurium and QS inhibitory potential was screened using Chromobacterium violaceum biosensor bacteria.…”

<i>In Silico</i> Characterization of a Novel Bioactive Compound derived from <i>Psidium guajava</i> 4-[5-(Pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine: A Potential Inhibitor for Targeting Signaling Proteins involved in Diabetes Development

“…[18] At the moment, a more stringent P. guajava phytocompounds have proved in-silico antiquorum sensing activities against Salmonella enterica serovar Typhi, and it was suggested that these compounds are more effective than ciprofloxacin, the conventional drug used to treat typhoid fever. [19] The antihyperglycemic, antihyperlipidemic, antiobesity potential and possible use in diabetes-associated disorders like high blood pressure and malfunction of kidney, all have been explored in-vitro investigations of guava leaves and fruits. [20] P.guajava extract treatment improved blood glucose lowering after a glucose load and lessened damage to the pancreatic islets in diabetic animals.…”