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BioDrugs

, Volume 30, Issue 6, pp 593–605 | Cite as

Identification of Potential Therapeutics to Conquer Drug Resistance in Salmonella typhimurium: Drug Repurposing Strategy

  • Balasundaram Preethi
  • Veerappapillai Shanthi
  • Karuppasamy RamanathanEmail author
Original Research Article

Abstract

Background

Salmonella typhimurium is the main cause of gastrointestinal illness in humans, and treatment options are decreasing because drug-resistant strains have emerged.

Objective

The objective of this study was to use computational drug repurposing to identify a novel candidate with an effective mechanism of action to circumvent the drug resistance.

Methods

We used the Mantra 2.0 database to initially screen drug candidates that share similar gene expression profiles to those of quinolones. Data were further reduced using pharmacophore mapping theory. Finally, we employed molecular-simulation studies to calculate the binding affinity of the screened candidates with DNA gyrase, alongside an analysis of side effects.

Results

A total of 16 drug candidates from the Mantra 2.0 database were screened. The pharmacophoric features of the screened candidates were examined and nalidixic acid features compared using the PharamGist program. A total of 11 compounds with the highest pharmacophore score were considered for binding energy calculation. Finally, we analysed the side effects of the eight drug candidates that showed significant binding affinity in the simulation study.

Conclusion

Overall, flufenamic acid and sulconazole may be potential drug candidates that could be studied in vitro to assess their resistance profile against Salmonella enterica Typhimurium.

Keywords

Protein Data Bank Nalidixic Acid Molecular Docking Study Tiapride Flufenamic Acid 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgments

The authors thank the management of VIT University for providing the facility, support, and constant encouragement to carry out this work.

Compliance with Ethical Standards

Funding

No sources of funding were used to assist in the preparation of this study.

Conflicts of interest

B. Preethi, V. Shanthi and K. Ramanathan have no conflicts of interest.

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Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  • Balasundaram Preethi
    • 1
  • Veerappapillai Shanthi
    • 1
  • Karuppasamy Ramanathan
    • 1
    Email author
  1. 1.Department of Biotechnology, School of Bio Sciences and TechnologyVIT UniversityVelloreIndia

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