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 Danyaya, Abhishek Kumar Verma, Avinash Kumar, Binta Sunusi Shuaibu, Umar Adamu Hamza, Najib Lawan Yahaya, Usman Rabiu Bello, Zaharaddeen Umar NA’ABBA, Abubakar Dabo Dalhat · Acta Scientific Pharmaceutical Sciences · 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 Salmonella is 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 for screening 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).Fifteen molecules 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.