Molecular Docking of Anti Helicobacter pylori Antibiotics and Proton Pump Inhibitor: A Single Center Survey
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 meth...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Journal of Pure and Applied Microbiology
2021-12-01
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| Series: | Journal of Pure and Applied Microbiology |
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| Online Access: | https://microbiologyjournal.org/molecular-docking-of-anti-helicobacter-pylori-antibiotics-and-proton-pump-inhibitor-a-single-center-survey/ |
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| author | Kanishka Uthansingh Ratna Kumari Girish Kumar Pati Manas Kumar Behera Mahesh Chandra Sahu Jimmy Narayan Swarup Kumar Patnaik Pradeep Mallick Manoj Kumar Sahu |
| author_facet | Kanishka Uthansingh Ratna Kumari Girish Kumar Pati Manas Kumar Behera Mahesh Chandra Sahu Jimmy Narayan Swarup Kumar Patnaik Pradeep Mallick Manoj Kumar Sahu |
| author_sort | Kanishka Uthansingh |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-17T15:19:20Z |
| format | Article |
| id | doaj.art-322caedf53974b4e890ffafbc94bec55 |
| institution | Directory Open Access Journal |
| issn | 0973-7510 2581-690X |
| language | English |
| last_indexed | 2024-12-17T15:19:20Z |
| publishDate | 2021-12-01 |
| publisher | Journal of Pure and Applied Microbiology |
| record_format | Article |
| series | Journal of Pure and Applied Microbiology |
| spelling | doaj.art-322caedf53974b4e890ffafbc94bec552022-12-21T21:43:26ZengJournal of Pure and Applied MicrobiologyJournal of Pure and Applied Microbiology0973-75102581-690X2021-12-011542103211610.22207/JPAM.15.4.33Molecular Docking of Anti Helicobacter pylori Antibiotics and Proton Pump Inhibitor: A Single Center SurveyKanishka Uthansinghhttps://orcid.org/0000-0002-2465-0839Ratna Kumarihttps://orcid.org/0000-0003-0317-2601Girish Kumar Patihttps://orcid.org/0000-0002-9389-1425Manas Kumar Beherahttps://orcid.org/0000-0001-6837-1893Mahesh Chandra Sahuhttps://orcid.org/0000-0003-3736-2294Jimmy Narayanhttps://orcid.org/0000-0002-8451-1558Swarup Kumar Patnaikhttps://orcid.org/0000-0002-2099-2823Pradeep Mallickhttps://orcid.org/0000-0001-5707-325XManoj Kumar Sahuhttps://orcid.org/0000-0002-2615-1726Helicobacter 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.https://microbiologyjournal.org/molecular-docking-of-anti-helicobacter-pylori-antibiotics-and-proton-pump-inhibitor-a-single-center-survey/antibioticsauto-dockchorismate synthase (cs)helicobacter pylori (h. pylori) |
| spellingShingle | Kanishka Uthansingh Ratna Kumari Girish Kumar Pati Manas Kumar Behera Mahesh Chandra Sahu Jimmy Narayan Swarup Kumar Patnaik Pradeep Mallick Manoj Kumar Sahu Molecular Docking of Anti Helicobacter pylori Antibiotics and Proton Pump Inhibitor: A Single Center Survey Journal of Pure and Applied Microbiology antibiotics auto-dock chorismate synthase (cs) helicobacter pylori (h. pylori) |
| title | Molecular Docking of Anti Helicobacter pylori Antibiotics and Proton Pump Inhibitor: A Single Center Survey |
| title_full | Molecular Docking of Anti Helicobacter pylori Antibiotics and Proton Pump Inhibitor: A Single Center Survey |
| title_fullStr | Molecular Docking of Anti Helicobacter pylori Antibiotics and Proton Pump Inhibitor: A Single Center Survey |
| title_full_unstemmed | Molecular Docking of Anti Helicobacter pylori Antibiotics and Proton Pump Inhibitor: A Single Center Survey |
| title_short | Molecular Docking of Anti Helicobacter pylori Antibiotics and Proton Pump Inhibitor: A Single Center Survey |
| title_sort | molecular docking of anti helicobacter pylori antibiotics and proton pump inhibitor a single center survey |
| topic | antibiotics auto-dock chorismate synthase (cs) helicobacter pylori (h. pylori) |
| url | https://microbiologyjournal.org/molecular-docking-of-anti-helicobacter-pylori-antibiotics-and-proton-pump-inhibitor-a-single-center-survey/ |
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