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Structural modeling of leukotoxin A secreted by Aggregatibacter actinomycetemcomitans as a target for biopharmaceutical applications | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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Abstract

Structural modeling of leukotoxin A secreted by Aggregatibacter actinomycetemcomitans as a target for biopharmaceutical applications

Author(s): Maryam Pourhajibagher 1 , Samira Gharesi 2 and Roghayeh Ghorbanzadeh 3 *

Aggregatibacter actinomycetemcomitans is a major pu tative periodontopathic microorganism that produces a repeats-in-toxin (RTX) leukotoxin (LtxA) that selec tively kills human immune cells. Systemically admin istered antibiotics are recommended for removal of this bac terium from infected periodontium. But recently, th e use of conventional antibiotics is limited due to the emer gence of antibiotic resistance among A. actinomycet emcomitans isolates. Consequently, it is imperative that new d rugs used for the treatment of A. actinomycetemcomi tans infections. In this study, using bioinformatic tool s and computer simulation molecular modelling, we i ntroduced the LtxA protein of A. actinomycetemcomitans as a new d rug target for treatment infections caused by A. actinomycetemcomitans. Hydropathy analysis of LtxA protein (114194.6 dalton; 1050 amino acids) predic ts four domains: N-terminal region, the central region, the repeat region and the C-terminal region. Protein i nteraction network have shown the association among LtxA with ten functional partners. Our findings suggest that LtxA is a stable protein that was concentrated outside of the cells. Computational approach has facilitated the search for potential drug targets. More detailed analysis of b iochemical pathways of LtxA set high hopes and prov ide insight into the development of new antibiotics for appropr iate treatments of A. actinomycetemcomitans infecti ons.


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