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An In Silico Approach in Determining the Potency of Quercetin Against Infectious Diarrhoea Caused by Different Pathogenic Strains of Shigella

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Abstract: Background: Diarrhoeal illness is a major public health problem worldwide. Globally, there are nearly 1.7 billion cases of childhood diarrhoeal diseases every year. A number of different micro-organisms like Escherichia coli, Shigella, Salmonella, Vibrio cholerae, etc. cause infectious diarrhoea, depending on the clinical setting. Objective: The present study involved an in-silico approach in identifying the efficacy of quercetin against different bacterial strains of Shigella causing infectious diarrhoea. Materials & Methods: Molecular docking was performed using Schrödinger Maestro 2018-1 MM Share Version software tool. The efficacy of the natural agent quercetin was evaluated against different protein codes of the four different pathogenic strains of Shigella (S. flexneri, S. dysenteriae, S. sonnei and S. boydii) studied. The study included a comparative determination of binding energy levels, hydrophilicity hydrophobicity mapping, hydrogen bonding interaction and π-π interaction. The obtained results were further compared statistically and interpretations were drawn.Results: Different pathogenic bacterial strains of Shigella showed different docking patterns, where quercetin was found to be most effective against S. boydii followed by S. flexneri compared to other bacteria strains. However, quercetin also inhibited the pathogenic nature of other Shigella spp but were not as effective as the above two mentioned strains.Conclusion: The following study could be helpful in understanding the role of quercetin against different pathogenic bacterial strains of Shigella causing diarrhoea. This will be helpful in combating the mortality caused due to diarrhoea which is a main concern in developing countries like India.

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