Molecular docking analysis of imidazole quinolines with gingipain R from Porphyromonas gingivalis

Porphyromonas gingivalis is known to produce major virulence factor, Gingipain R that could penetrate the gingivae and cause tissue destruction. In this research we aim to target the gingipain R protein with imidazole quinoline derivatives (1-6) via insilico means. Molecular docking results show, co...

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Autores principales: Reddy, Kanumuru Rahul, Rengasamy, Gayathri, Sekaran, Surya, Veeraraghavan, Vishnu Priya, Sankaran, Kavitha, 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/PMC10504515/
https://www.ncbi.nlm.nih.gov/pubmed/37720276
http://dx.doi.org/10.6026/97320630019088
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author Reddy, Kanumuru Rahul
Rengasamy, Gayathri
Sekaran, Surya
Veeraraghavan, Vishnu Priya
Sankaran, Kavitha
Eswaramoorthy, Rajalakshmanan
author_facet Reddy, Kanumuru Rahul
Rengasamy, Gayathri
Sekaran, Surya
Veeraraghavan, Vishnu Priya
Sankaran, Kavitha
Eswaramoorthy, Rajalakshmanan
author_sort Reddy, Kanumuru Rahul
collection PubMed
description Porphyromonas gingivalis is known to produce major virulence factor, Gingipain R that could penetrate the gingivae and cause tissue destruction. In this research we aim to target the gingipain R protein with imidazole quinoline derivatives (1-6) via insilico means. Molecular docking results show, compounds (1-6) have better affinity and amino acid interactions compared to the standard clinically proven drugs used as control group, and they obey Lipinski's rule of five and can be used as potential drug candidates to inhibit gingipain R.
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spelling pubmed-105045152023-09-17 Molecular docking analysis of imidazole quinolines with gingipain R from Porphyromonas gingivalis Reddy, Kanumuru Rahul Rengasamy, Gayathri Sekaran, Surya Veeraraghavan, Vishnu Priya Sankaran, Kavitha Eswaramoorthy, Rajalakshmanan Bioinformation Research Article Porphyromonas gingivalis is known to produce major virulence factor, Gingipain R that could penetrate the gingivae and cause tissue destruction. In this research we aim to target the gingipain R protein with imidazole quinoline derivatives (1-6) via insilico means. Molecular docking results show, compounds (1-6) have better affinity and amino acid interactions compared to the standard clinically proven drugs used as control group, and they obey Lipinski's rule of five and can be used as potential drug candidates to inhibit gingipain R. Biomedical Informatics 2023-01-01 /pmc/articles/PMC10504515/ /pubmed/37720276 http://dx.doi.org/10.6026/97320630019088 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
Reddy, Kanumuru Rahul
Rengasamy, Gayathri
Sekaran, Surya
Veeraraghavan, Vishnu Priya
Sankaran, Kavitha
Eswaramoorthy, Rajalakshmanan
Molecular docking analysis of imidazole quinolines with gingipain R from Porphyromonas gingivalis
title Molecular docking analysis of imidazole quinolines with gingipain R from Porphyromonas gingivalis
title_full Molecular docking analysis of imidazole quinolines with gingipain R from Porphyromonas gingivalis
title_fullStr Molecular docking analysis of imidazole quinolines with gingipain R from Porphyromonas gingivalis
title_full_unstemmed Molecular docking analysis of imidazole quinolines with gingipain R from Porphyromonas gingivalis
title_short Molecular docking analysis of imidazole quinolines with gingipain R from Porphyromonas gingivalis
title_sort molecular docking analysis of imidazole quinolines with gingipain r from porphyromonas gingivalis
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10504515/
https://www.ncbi.nlm.nih.gov/pubmed/37720276
http://dx.doi.org/10.6026/97320630019088
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