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Exploring the molecular interaction of pheniramine with Enterococcus faecalis homoserine kinase: In-silico studies
Jyoti Yadav1, Harpreet Singh1, Sudhir Kumar Pal2
1Amity Institute of Biotechnology, Amity University Rajasthan, Jaipur, India.
Abstract:
Infections caused by the bacteria Enterococcus faecalis (also known as E. faecalis) are common in hospitals. This bacterium is resistant to a wide range of medicines and causes a variety of nosocomial infections. An increase in the number of infections caused by multidrug-resistant (MDR) bacteria is causing substantial economic and health issues around the world. Consequently, new therapeutic techniques to tackle the growing threat of E. faecalis infections must be developed as soon as possible. In this regard, we have targeted a protein that is regarded to be critical for the survival of bacteria in this experiment. Homoserine kinase (HSK) is a threonine metabolism enzyme that belongs to the GHMP kinase superfamily. It is a crucial enzyme in threonine metabolism. This enzyme is responsible for a critical step in the threonine biosynthesis pathway. Given the important function that E. faecalis Homoserine Kinase (ESK) plays in bacterial metabolism, we report here cloning, expression, purification and structural studies of E. faecalis HSK using homology modelling. In addition, we have reported on the model's molecular docking and Molecular Dynamic Stimulation (MD Stimulation) investigations to validate the results of the docking experiments. The results were promising. In silico investigations came up with the conclusion: pheniramine has good binding affinity for the E. faecalis HSK.
Insights
Multidrug-resistant Enterococcus faecalis infections are a growing threat. Researchers identified pheniramine as a potential drug by studying the E. faecalis Homoserine Kinase (ESK) enzyme.
Area of Science:
- Microbiology
- Biochemistry
- Structural Biology
Background:
- Enterococcus faecalis (E. faecalis) is a common cause of hospital-acquired infections.
- E. faecalis exhibits resistance to multiple drugs, contributing to significant global health and economic burdens.
- There is an urgent need for novel therapeutic strategies against multidrug-resistant (MDR) E. faecalis.
Purpose of the Study:
- To investigate E. faecalis Homoserine Kinase (ESK) as a potential therapeutic target.
- To characterize the structure and function of ESK through experimental and computational methods.
- To identify potential drug candidates that can inhibit ESK activity.
Main Methods:
- Cloning, expression, and purification of E. faecalis HSK.
- Homology modeling to predict ESK structure.
- Molecular docking and Molecular Dynamic (MD) simulations to assess drug binding.
- In silico analysis of pheniramine's interaction with ESK.
Main Results:
- Successful cloning, expression, and purification of E. faecalis HSK.
- Homology modeling provided a structural model for ESK.
- Molecular docking and MD simulations indicated promising binding interactions.
- Pheniramine demonstrated significant binding affinity for E. faecalis HSK in silico.
Conclusions:
- E. faecalis Homoserine Kinase (ESK) is a viable drug target.
- Pheniramine shows potential as an inhibitor of ESK.
- Further research is warranted to develop pheniramine-based therapies against E. faecalis infections.
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