In-Silico Pharmacological and Molecular Docking Studies of Natural Inhibitors form Musa Spp. On Vaca Gene a Vacuolating Cytotoxin Autotransporter

The integration of computational with various bioinformatics software/tools/webservers and the molecular docking process is the current key point method in reducing the time for drug discovery and drug development from a Bioactive compound. Current Insilco Study considers the Bioactive Phytoconstitu...

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Bibliographic Details
Published in:IOP conference series. Materials Science and Engineering 2020-09, Vol.925 (1), p.12051
Main Authors: Rakesh, N R, Gurumurthy, H, Pradeep, H K, Pradeep, S, Gurumurthy, D M, Sachin, C L
Format: Article
Language:English
Subjects:
Bioinformatics
Biological activity
Chemspider
Molecular Docking
Musa
Peptic ulcers
Proteins
Software
SwissADME
Swissprediction Vacuolating cytotoxin autotransporter
Ulcers
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Summary:The integration of computational with various bioinformatics software/tools/webservers and the molecular docking process is the current key point method in reducing the time for drug discovery and drug development from a Bioactive compound. Current Insilco Study considers the Bioactive Phytoconstituents from Musa species for our drug discovery process by using bioinformatics software to find out the analogs by following their related physicochemical properties for the structure-based drug design. The gastric bacterium H. pylori infect the gastric mucosa, and its eradication is associated with the prevention of ulcer reoccurrence. The significant Protein target from this species was a challenging task for finding, targeting, treating. Offering hope from the Bioactive compounds considered in line with already FDA approved Drug molecules against peptic ulcer causative organism's special protein vacuolating cytotoxin autotransporter translated from vacA Gene. The recent challenge is to identify a drug moiety that will effectively work on the target protein. Usually, the Phytocompounds will not significantly cause a side effect. Sitosterol with docking score of -6.417 kcal/mol has promised to serve as vacuolating cytotoxin autotransporter inhibitor by blocking the autotransporter protein to the periplasmic space avoiding the toxin passage between periplasmic membrane which will avoid the gastric infections from H. pylori.
ISSN:1757-8981
1757-899X
DOI:10.1088/1757-899X/925/1/012051