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Phytochemicals as uropathognic Escherichia coli FimH antagonist: In vitro and in silico approach

Author(s):

Sudhir Kumar Jaiswal , Neeraj Kumar Sharma, Supriya Krishnan, Amit Kumar, Om Prakash, Prashant Kumar , Awanish Kumar and Sudhanshu Kumar Bharti*  

Abstract:


Background: Urinary tract infection (UTI) is caused by uropathogenic Escherichia coli (UPEC). The UPEC initiate pathogenesis by expressing type 1 pili, which attach to membrane receptors on the uroepithelial cells. Inhibition of attachment can provide a valuable target for prophylaxis in symptom free milieu.

Methods: The antibacterial efficacy of alcoholic, hydroalcoholic and aqueous extracts of four plants namely Achyranthes aspera, Andrographis paniculata, Artemissia vulgaris and Glycyrrhiza glabra were evaluated against seven isolated bacterial strains and procured E. coli (UTI89/UPEC) strain. Screening of isolated strains was based on morphological characteristics and biofilm forming ability followed by physiological and biochemical analysis.

Results: The hydroalcoholic extracts of G. glabra at 50 µg/ml showed an impending antioxidant (DPPH) effect of 95.65% compared to ascorbic acid. The MIC values of all the plant extracts against selected bacterial strains ranged between 125 to 1000 µg/ml. In silico molecular docking performed to make out the antiadhesive role of 115 documented phytochemicals from selected plants identifies quercetin-3-glucoside, ethyl caffeate, liquiritoside, liquiritin and isoliquiritigenin as potential phytochemicals. Molecular dynamics simulation performed by PTRAJ module of Amber11 package to monitor the stability of hydrogen bond show that quercetin-3-glucoside and ethyl caffeate are potential phytochemicals as antiadhesive forming H-bonds with the FimH protein ligand.

Conclusions: Aforesaid phytochemicals demonstrate effective antibacterial activity through anti- adhesion mechanism.

Keywords:

Uropathogenic Escherichia coli,  anti-adhesive FimH antagonist, molecular docking, molecular dynamics simulation, phytochemicals.

Affiliation:

Department of Biochemistry, Patna University, Patna, 800005, Bihar, Department of Biochemistry, Patna University, Patna, 800005, Bihar, Department of PMIR, Patna University, Patna, 800005, Bihar, National Institute of Cancer Prevention and Research, I-7, Sector 39, Noida, 201301, Data Scientists, Sify Technologies, Tidel Park, Chennai, Tamil Nadu, 600113, Department of Chemistry, University of Warsaw, Pasteura 1, Warsaw 02-093, Department of Biotechnology, National Institute of Technology, Raipur, (Chhattisgarh), Department of Biochemistry, Patna University, Patna, 800005, Bihar



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