Molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from Treponema denticola

Treponema Denticola has a virulent protein called cystalysin, which causes periodontitis. Therefore, it is of interest to design efficient drug that may have fewer side effects than the present clinical drugs, considering most of them are multidrug resistant. The molecular docking analysis show that...

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Autores principales: Andrew, Serafina, Sankaran, Kavitha, Sekaran, Surya, Rengasamy, Gayathri, Veeraraghavan, Vishnu Priya, Eswaramoorthy, Rajalakshmanan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2023
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10504506/
https://www.ncbi.nlm.nih.gov/pubmed/37720279
http://dx.doi.org/10.6026/97320630019094
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author Andrew, Serafina
Sankaran, Kavitha
Sekaran, Surya
Rengasamy, Gayathri
Veeraraghavan, Vishnu Priya
Eswaramoorthy, Rajalakshmanan
author_facet Andrew, Serafina
Sankaran, Kavitha
Sekaran, Surya
Rengasamy, Gayathri
Veeraraghavan, Vishnu Priya
Eswaramoorthy, Rajalakshmanan
author_sort Andrew, Serafina
collection PubMed
description Treponema Denticola has a virulent protein called cystalysin, which causes periodontitis. Therefore, it is of interest to design efficient drug that may have fewer side effects than the present clinical drugs, considering most of them are multidrug resistant. The molecular docking analysis show that the selected thiazo derivatives (1-6) show better binding energies and amino acid interactions compared to the clinically proven drugs proving to be potential inhibitors against the protein.
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spelling pubmed-105045062023-09-17 Molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from Treponema denticola Andrew, Serafina Sankaran, Kavitha Sekaran, Surya Rengasamy, Gayathri Veeraraghavan, Vishnu Priya Eswaramoorthy, Rajalakshmanan Bioinformation Research Article Treponema Denticola has a virulent protein called cystalysin, which causes periodontitis. Therefore, it is of interest to design efficient drug that may have fewer side effects than the present clinical drugs, considering most of them are multidrug resistant. The molecular docking analysis show that the selected thiazo derivatives (1-6) show better binding energies and amino acid interactions compared to the clinically proven drugs proving to be potential inhibitors against the protein. Biomedical Informatics 2023-01-01 /pmc/articles/PMC10504506/ /pubmed/37720279 http://dx.doi.org/10.6026/97320630019094 Text en © 2023 Biomedical Informatics https://creativecommons.org/licenses/by/3.0/This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
spellingShingle Research Article
Andrew, Serafina
Sankaran, Kavitha
Sekaran, Surya
Rengasamy, Gayathri
Veeraraghavan, Vishnu Priya
Eswaramoorthy, Rajalakshmanan
Molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from Treponema denticola
title Molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from Treponema denticola
title_full Molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from Treponema denticola
title_fullStr Molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from Treponema denticola
title_full_unstemmed Molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from Treponema denticola
title_short Molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from Treponema denticola
title_sort molecular docking analysis of thiazo inhibitors with the virulent factor cystalysin from treponema denticola
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10504506/
https://www.ncbi.nlm.nih.gov/pubmed/37720279
http://dx.doi.org/10.6026/97320630019094
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