ISSN: 0973-7510

E-ISSN: 2581-690X

Research Article | Open Access
Kanishka Uthansingh1,2, Ratna Kumari3, Girish Kumar Pati1, Manas Kumar Behera1, Mahesh Chandra Sahu4, Jimmy Narayan1, Swarup Kumar Patnaik1, Pradeep Mallick1 and Manoj Kumar Sahu1,2
1Department of Gastroenterology, Institute of Medical Sciences and SUM Hospital, Siksha ‘O’ Anusandhan Deemed to be University, Bhubaneswar, India.
2Molecular Diagnostic and Research Center, Institute of Medical Sciences and SUM Hospital, Siksha ‘O’ Anusandhan Deemed to be University, Bhubaneswar, India.
3Disease Biology Laboratory, KIIT School of Biotechnology, KIIT University, Bhubaneswar, India.
4Division of Microbiology, ICMR-National Institute of Occupational Health, Meghaninagar, Ahmedabad-380016, Gujarat, India.
J Pure Appl Microbiol. 2021;15(4):2103-2116 | Article Number: 7221
https://doi.org/10.22207/JPAM.15.4.33 | © The Author(s). 2021
Received: 05/08/2021 | Accepted: 01/09/2021 | Published: 02/10/2021
Abstract

Helicobacter pylorus (H. pylori) is a deadly bacterium responsible for significant worldwide Gastric Cancer (GC) related mortality. The present study aimed to screen all the anti-microbial drugs used to eradicate H .pylori infection and to identify the most efficient drug by using computational methods through molecular docking analysis. The 3-D structure of protein chorismate synthase of H. pylori was downloaded from the Protein data bank (PDB) online browser. The x-ray crystallography structures of 13 common drugs used against H.pylori infection were also downloaded from the drug bank. We screened all 13 common drugs through molecular docking to know the most efficient binding interaction between the diverse ligand-protein complexes. The results were further compared with clinical survey data from the patients with diverse gastrointestinal H. pylori infected cases. Among the screened compounds, by in-silico approach we found that fluoroquinolone (FLRQ) and tetracycline (TET) manifested more significant interactions with chorismate synthase (CS) protein along with binding energies of -9.2 and -8.1 kcal/mole respectively. Further, the drugs were also corroborated with the survey data from patients with varied gastrointestinal disorders in our study. With this computational study, we could find FLRQ and TET may be the most efficient drug for H. pylori treatment, which can be tried in case of anti H. Pylori treatment failure due to resistance. Hence, effective inter-analysis between the experimental and computational approaches is crucial to build up a strong inhibitor.

Keywords

Antibiotics, Auto-dock, Chorismate synthase (CS), Helicobacter pylori (H. pylori)

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© The Author(s) 2021. Open Access. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License which permits unrestricted use, sharing, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.