x Acta Scientific | International Open Library | Open Access Journals Publishing Group

Acta Scientific Pharmaceutical Sciences (ASPS)(ISSN: 2581-5423)

Case Report Volume 4 Issue 8

Virtual Screening, Molecular Docking, and ADME/T Analysis of Natural Product Library against Cell Invasion Protein SipB from Salmonella enterica serotype typhi: In Silico Analysis

Aminu Ibrahim Danyaya1#, Abhishek Kumar Verma3#*, Avinash 2#,Binta Sunusi Shuaibu1, Umar Adamu Hamza1, Najib Lawan Yahaya1, Usman Rabi'u Bello1, Zaharaddeen Umar Na'abba1 and Abubakar Dabo Dalhat1

1Department of Life Sciences, School of Science and Technology, Mewar University, Chittorgarh, Rajasthan, India
2Department of Paramedical Sciences, Mewar University, Chittorgarh, Rajasthan, India
3Assistant Professor, Department of Biochemistry, Mewar University, Chittorgarh, Rajasthan, India
#Authors Contributed Equally

*Corresponding Author: Abhishek Kumar Verma, Assistant Professor, Department of Biochemistry, Mewar University, Chittorgarh, Rajasthan, India.

Received: July 01, 2020; Published: July 18, 2020

Reprints View PDF Related Articles

×

Abstract

Background: The most dangerous issue in the healthcare arises is outbreak of the antibiotic-resistant bacteria worldwide. The randomness of Salmonella infections rely on its serotypes and the immune response of the host. Children up to age of 5 years and patients of older age are prone to the salmonella infections.The virulence genes of Salmonella encodes five different groups of Cell invasion proteins (CIPs), including Sip A, B, C, D and E. Upon contact with the target cell, SipB undergo ‘type III’ export from the bacterial cytoplasm and translocate into the cell membrane. Caspase-1 activity is essential for the cytotoxicity, and it has been proven that binding of SipB to caspase-1 induces macrophage apoptosis, so functional inhibition of caspase-1 blocks macrophage cytotoxicity.

Methods:This study is to determine the components of the natural origin compounds (NOCs) have an anti-bacterial effect (ABE) and capable to prevent the humans from bacterial infection Salmonella enterica serotype typhi. This Salmonellais using the most reliable method is suitable for molecular docking. We used to find out the interaction study between the molecules and the protein. In our study based on the inhibitor of Cell Invasion Protein SipB from Salmonella. We performed In Silico method forscreening of all the natural compounds against Cell Invasion Protein SipB inhibition.

Results and Discussion: The results we obtained from molecular docking shown that among 2228 molecules of natural origin from natural product compounds library (20200427-L1400) was retrieved in SDF format from Inhibitor Expert (Selleckchem.com). Fifteenmolecules are the best compounds observed through molecular docking and hydrophobic interactions and hydrogen bonding with interaction are proposed as the novel inhibitors against the Cell Invasion Protein SipB from Salmonella.We demonstrate using SwissADME online server tools and DruLito that all fifteen natural molecules has better “drug-likeness and does not violate any Lipinski, Ghose, Veber, Egan or Muegge rules.

Conclusion:Importantly, all fifteen natural compounds are more potent in treatment of against Cell Invasion Protein SipB in Salmonella typhi but needs further experimental research.

Keywords: Salmonella enterica; Serotype typhi; Cell Invasion Protein SipB; Natural Product Library; Molecular Docking

×

References

  1. Alcaine SD., et al. “Antimicrobial resistance in nontyphoidal Salmonella”.Journal of Food Protection3 (2007): 780-790.
  2. Álvarez-Fernández E., et al. “Prevalence and antimicrobial resistance of Salmonella serotypes isolated from poultry in Spain: Comparison between 1993 and 2006”. International Journal of Food Microbiology3 (2012): 281-287.
  3. , et al. “Behavior of Salmonellaheidelberg and Salmonellaenteritidis strains following broiler chick inoculation: Evaluation of cecal morphometry, liver and cecum bacterial counts and fecal excretion patterns”. Brazilian Journal of Microbiology 42.1 (2011): 266-273.
  4. Eng SK., et al. “Salmonella: A review on pathogenesis, epidemiology and antibiotic resistance”. Frontiers in Life Science3 (2015): 284-293.
  5. Majowicz SE., et al. “The Global Burden of Nontyphoidal Salmonella Gastroenteritis”. Clinical Infectious Diseases6 (2010): 882-889.
  6. , et al. “Identification of Five Novel Salmonellatyphi-Specific Genes as Markers for Diagnosis of Typhoid Fever Using Single-Gene Target PCR Assays”. BioMed Research International (2016).
  7. TC Darton., et al. “Typhoid epidemiology, diagnostics and the human challenge model”.Current Opinion in Gastroenterology 30 (2014): 7-17.
  8. Ziech RE., et al. “Multidrug resistance and ESBL-producing Salmonella isolated from broiler processing plants”. Brazilian Journal of Microbiology 47.1 (2016): 191-195.
  9. Penha Filho RAC., et al. “Antimicrobial susceptibility of Salmonellagallinarum and Salmonellapullorum isolated from ill poultry in brazil”. Ciencia Rural3 (2016): 513-518.
  10. Shivaprasad HL. “Fowl typhoid and pullorum disease”. OIE Revue Scientifique et Technique2 (2000): 405-424.
  11. Guibourdenche M., et al. “Supplement 2003-2007 (No. 47) to the White-Kauffmann-Le Minor scheme”. Research in Microbiology1 (2010): 26-29.
  12. LL M., et al. “Supplement 1989 (n ° 33) to the kauffmann-white scheme”. Research in Microbiology9 (1990): 1173-1177.
  13. “In silico studies on structure prediction and inhibitory action of selected natural compounds on cell invasion protein SipB from SalmonellaTyphi”. Asian Journal of Biomedical and PharmaceuticalSciences 4.32 (2014): 20-24.
  14. Kaur J and Jain SK. “Role of antigens and virulence factors of Salmonellaenterica serovar Typhi in its pathogenesis”. Microbiological Research4 (2012): 199-210.
  15. Galán JE andCollmer A. “Type III secretion machines: Bacterial devices for protein delivery into host cells”. Science5418 (1999): 1322-1328.
  16. Calixto JB. “The role of natural products in modern drug discovery”. Anais da Academia Brasileira de Ciências (2016): 91.
  17. Pilot P. “Dassault Systèmes BIOVIA, discovery studio modelling environment” (2016).
  18. Morris GM., et al. “Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function”. Journal of Computational Chemistry14 (1998): 1639-1662.
×

Citation

Citation: Abhishek Kumar Verma., et al. “Virtual Screening, Molecular Docking, and ADME/T Analysis of Natural Product Library against Cell Invasion Protein SipB from Salmonella enterica serotype typhi:In Silico Analysis". Acta Scientific Pharmaceutical Sciences 4.8 (2020): 20-30.




Metrics

Acceptance rate32%
Acceptance to publication20-30 days

Indexed In




News and Events


  • Certification for Review
    Acta Scientific certifies the Editors/reviewers for their review done towards the assigned articles of the respective journals.
  • Submission Timeline for Upcoming Issue
    The last date for submission of articles for regular Issues is July 10, 2024.
  • Publication Certificate
    Authors will be issued a "Publication Certificate" as a mark of appreciation for publishing their work.
  • Best Article of the Issue
    The Editors will elect one Best Article after each issue release. The authors of this article will be provided with a certificate of "Best Article of the Issue"
  • Welcoming Article Submission
    Acta Scientific delightfully welcomes active researchers for submission of articles towards the upcoming issue of respective journals.

Contact US





+91 9182824667

     info@acta-scientific.com

Creative Commons License Open Access by Acta Scientific is licensed under a Creative Commons Attribution 4.0 International License
Based on a work at https://actascientific.com

ff

Acta-Publications

ff

© 2021 Acta Scientific, All rights reserved.