Molecular docking and simulation analysis of the FimH protein with secondary metabolites from the Garcinia species.

Abhijeeth S Badiger,Avinash Ammanagi,G Manu,K Jayadev,Ramith Ramu,Ranjith Raj,Shrisha Naik Bajpe

doi:10.6026/97320630018076

Abstract

It is of interest to document the molecular docking and simulation analysis of the FimH protein with 10 secondary metabolites from Garcinia species in the context of drug discovery for Urinary tract infections (UTIs). We report the optimal binding features of flavonoids with the FimH protein for further consideration in drug discovery.

Highlights

Urinary tract infection (UTI) is the most common ailment that within the binding cavity of protein
Women suffer more with UTI and the pathogens causing urinary tract infection are multiple drugs resistant and diabetic patients are more susceptible for UTI [1]
Molecular docking being a great platform for drug discovery, it helps in screening of potential candidates for drug development and discovery [19]

Summary

Research Article

Declaration on Publication Ethics: The author’s state that they adhere with COPE guidelines on publishing ethics as described elsewhere at https://publicationethics.org/. The authors declare that they are not withholding any information that is misleading to the publisher in regard to this article.

Results and Discussion

Binding energy

Conclusion