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Screening and Identification of Natural Compounds as Potential Inhibitors of Glutamate Racemase, an Emerging Drug Target of Food Pathogen E. coli O157:H7: An In-silico Approach to Combat Increasing Drug Resistance
Kumar, Rajnish; Gupta, Samarth; Adhana, Sujata; Khanna, Anoushka; Sahoo, Sibasis; Faiza, Muniba; Baweja, Renu; Pandey, Archna; Mittal, Avneesh; Chaudhry, Uma.
Afiliación
  • Kumar R; Department of Biomedical Science, Bhaskaracharya College of Applied Sciences, University of Delhi, Sector-2, Phase-I, Dwarka, New Delhi, 110075, India
  • Gupta S; Department of Biomedical Science, Bhaskaracharya College of Applied Sciences, University of Delhi, Sector-2, Phase-I, Dwarka, New Delhi, 110075, India
  • Adhana S; Department of Biomedical Science, Bhaskaracharya College of Applied Sciences, University of Delhi, Sector-2, Phase-I, Dwarka, New Delhi, 110075, India
  • Khanna A; Department of Biomedical Science, Bhaskaracharya College of Applied Sciences, University of Delhi, Sector-2, Phase-I, Dwarka, New Delhi, 110075, India
  • Sahoo S; Department of Biomedical Science, Bhaskaracharya College of Applied Sciences, University of Delhi, Sector-2, Phase-I, Dwarka, New Delhi, 110075, India
  • Faiza M; Membrane Protein Biology Group, ICGEB, Aruna Asaf Ali Marg, New Delhi, 110067, India
  • Baweja R; Department of Biology, Nazarbayev University, Qabanbay Batyr Avenue, Nur-Sultan, Kazakhstan
  • Pandey A; Department of Biochemistry, Shivaji College, University of Delhi, Mahatma Gandhi Rd, Shivaji Enclave, Raja Garden, Delhi, 110027, India
  • Mittal A; Department of Biomedical Science, Acharya Narendra Dev College, University of Delhi, Govindpuri, KalkaJi, New Delhi, 110019, India
  • Chaudhry U; Department of Electronics, Bhaskaracharya College of Applied Sciences, University of Delhi, Sector-2, Phase-I, Dwarka, 110075, New Delhi, India
Infect Disord Drug Targets ; 2024 08 16.
Article en En | MEDLINE | ID: mdl-39161148
ABSTRACT

BACKGROUND:

Shiga Toxin-Producing Escherichia coli (E. coli O157H7), capable of causing serious food-borne illnesses, is extensively studied and is known to be transmitted through animal reservoirs or person-to-person contact, leading to severe disease outbreaks. The emergence of antibiotic resistance in these strains, coupled with increased adverse effects of existing therapeutics, underscores the urgent need for alternative therapeutic strategies.

OBJECTIVE:

This study aims to evaluate Glutamate Racemase (MurI protein) of the food-path-ogenic E. coli O157H7 (EC MurI) as a novel drug target. Furthermore, the study seeks to identify new compounds with potential inhibitory effects against this protein.

METHODS:

Using computational tools, the study identified inhibitor binding sites on EC MurI and identified relevant inhibitors capable of binding to these sites. Molecular docking tech-niques were employed to assess potential hits, and selected compounds were further analyzed for their structural activity and binding affinity to the protein.

RESULTS:

The results of the study revealed that Frigocyclinone and Deslanoside, exhibited the best binding affinity with EC-MurI. Subsequent molecular dynamic (MD) simulations of the selected complexes indicated that both compounds were stable. This suggests that Frigocy-clinone and Deslanoside have the potential to serve as potent inhibitors of EC-MurI.

CONCLUSION:

In summary, this study highlights the urgent need for alternative therapies against food-pathogenic E. coli, focusing on E. coli O157H7. Evaluation of Glutamate Race-mase as a drug target identified Frigocyclinone and Deslanoside as promising inhibitors. MD simulations indicated their stability, suggesting their potential as lead molecules for further research and treatment development.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Infect Disord Drug Targets Asunto de la revista: DOENCAS TRANSMISSIVEIS / TERAPIA POR MEDICAMENTOS Año: 2024 Tipo del documento: Article País de afiliación: India Pais de publicación: Emiratos Árabes Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Infect Disord Drug Targets Asunto de la revista: DOENCAS TRANSMISSIVEIS / TERAPIA POR MEDICAMENTOS Año: 2024 Tipo del documento: Article País de afiliación: India Pais de publicación: Emiratos Árabes Unidos