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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



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



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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.


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