Molecular docking analysis of Indole based oxadiazoles with the H-binding protein from Treponema denticola

Treponema denticola is a gram-negative bacteria that is associated with periodontal diseases. Literature derived, six indole based oxadiazole derivatives are docked with the target Factor H binding protein (fHbp) protein. Results show better docking interaction compared to clinically proven drugs an...

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Autores principales: Kumaran, Poojitha, Rengasamy, Gayathri, Sekaran, Surya, Sankaran, Kavitha, 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/PMC10504513/
https://www.ncbi.nlm.nih.gov/pubmed/37720299
http://dx.doi.org/10.6026/97320630019079
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author Kumaran, Poojitha
Rengasamy, Gayathri
Sekaran, Surya
Sankaran, Kavitha
Veeraraghavan, Vishnu Priya
Eswaramoorthy, Rajalakshmanan
author_facet Kumaran, Poojitha
Rengasamy, Gayathri
Sekaran, Surya
Sankaran, Kavitha
Veeraraghavan, Vishnu Priya
Eswaramoorthy, Rajalakshmanan
author_sort Kumaran, Poojitha
collection PubMed
description Treponema denticola is a gram-negative bacteria that is associated with periodontal diseases. Literature derived, six indole based oxadiazole derivatives are docked with the target Factor H binding protein (fHbp) protein. Results show better docking interaction compared to clinically proven drugs and all compounds obey Lipinski's rule of five. Hence, the compounds were inferred to be potential inhibitors for factor H binding protein of Treponema denticola.
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spelling pubmed-105045132023-09-17 Molecular docking analysis of Indole based oxadiazoles with the H-binding protein from Treponema denticola Kumaran, Poojitha Rengasamy, Gayathri Sekaran, Surya Sankaran, Kavitha Veeraraghavan, Vishnu Priya Eswaramoorthy, Rajalakshmanan Bioinformation Research Article Treponema denticola is a gram-negative bacteria that is associated with periodontal diseases. Literature derived, six indole based oxadiazole derivatives are docked with the target Factor H binding protein (fHbp) protein. Results show better docking interaction compared to clinically proven drugs and all compounds obey Lipinski's rule of five. Hence, the compounds were inferred to be potential inhibitors for factor H binding protein of Treponema denticola. Biomedical Informatics 2023-01-31 /pmc/articles/PMC10504513/ /pubmed/37720299 http://dx.doi.org/10.6026/97320630019079 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
Kumaran, Poojitha
Rengasamy, Gayathri
Sekaran, Surya
Sankaran, Kavitha
Veeraraghavan, Vishnu Priya
Eswaramoorthy, Rajalakshmanan
Molecular docking analysis of Indole based oxadiazoles with the H-binding protein from Treponema denticola
title Molecular docking analysis of Indole based oxadiazoles with the H-binding protein from Treponema denticola
title_full Molecular docking analysis of Indole based oxadiazoles with the H-binding protein from Treponema denticola
title_fullStr Molecular docking analysis of Indole based oxadiazoles with the H-binding protein from Treponema denticola
title_full_unstemmed Molecular docking analysis of Indole based oxadiazoles with the H-binding protein from Treponema denticola
title_short Molecular docking analysis of Indole based oxadiazoles with the H-binding protein from Treponema denticola
title_sort molecular docking analysis of indole based oxadiazoles with the h-binding protein from treponema denticola
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10504513/
https://www.ncbi.nlm.nih.gov/pubmed/37720299
http://dx.doi.org/10.6026/97320630019079
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