Molecular docking analysis of the oral tumor target JAK STAT 3 with oxo-azo compounds

It is of interest to identify the JAK STAT 3 signaling inhibitors to abrogate tumorigenesis in oral cancer. Hence, molecular docking was performed with known oxazole compounds (1-5) and the 3D crystal structure of JAK-1 protein from Homo sapiens (PDB ID: 3EYG). The results show that the oxo-azo deri...

Descripción completa

Detalles Bibliográficos
Autores principales: Karikalan, Kaviya, Veeraraghavan, Vishnu Priya, Sekaran, Surya, Rengasamy, Gayathri, 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/PMC10504500/
https://www.ncbi.nlm.nih.gov/pubmed/37720284
http://dx.doi.org/10.6026/97320630019063
_version_ 1785106737606426624
author Karikalan, Kaviya
Veeraraghavan, Vishnu Priya
Sekaran, Surya
Rengasamy, Gayathri
Sankaran, Kavitha
Eswaramoorthy, Rajalakshmanan
author_facet Karikalan, Kaviya
Veeraraghavan, Vishnu Priya
Sekaran, Surya
Rengasamy, Gayathri
Sankaran, Kavitha
Eswaramoorthy, Rajalakshmanan
author_sort Karikalan, Kaviya
collection PubMed
description It is of interest to identify the JAK STAT 3 signaling inhibitors to abrogate tumorigenesis in oral cancer. Hence, molecular docking was performed with known oxazole compounds (1-5) and the 3D crystal structure of JAK-1 protein from Homo sapiens (PDB ID: 3EYG). The results show that the oxo-azo derivatives showed better interactions within the binding site of proteins. We report that compounds 1, 4 and 5 optimal binding features with JAK STAT 3.
format Online
Article
Text
id pubmed-10504500
institution National Center for Biotechnology Information
language English
publishDate 2023
publisher Biomedical Informatics
record_format MEDLINE/PubMed
spelling pubmed-105045002023-09-17 Molecular docking analysis of the oral tumor target JAK STAT 3 with oxo-azo compounds Karikalan, Kaviya Veeraraghavan, Vishnu Priya Sekaran, Surya Rengasamy, Gayathri Sankaran, Kavitha Eswaramoorthy, Rajalakshmanan Bioinformation Research Article It is of interest to identify the JAK STAT 3 signaling inhibitors to abrogate tumorigenesis in oral cancer. Hence, molecular docking was performed with known oxazole compounds (1-5) and the 3D crystal structure of JAK-1 protein from Homo sapiens (PDB ID: 3EYG). The results show that the oxo-azo derivatives showed better interactions within the binding site of proteins. We report that compounds 1, 4 and 5 optimal binding features with JAK STAT 3. Biomedical Informatics 2023-01-01 /pmc/articles/PMC10504500/ /pubmed/37720284 http://dx.doi.org/10.6026/97320630019063 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
Karikalan, Kaviya
Veeraraghavan, Vishnu Priya
Sekaran, Surya
Rengasamy, Gayathri
Sankaran, Kavitha
Eswaramoorthy, Rajalakshmanan
Molecular docking analysis of the oral tumor target JAK STAT 3 with oxo-azo compounds
title Molecular docking analysis of the oral tumor target JAK STAT 3 with oxo-azo compounds
title_full Molecular docking analysis of the oral tumor target JAK STAT 3 with oxo-azo compounds
title_fullStr Molecular docking analysis of the oral tumor target JAK STAT 3 with oxo-azo compounds
title_full_unstemmed Molecular docking analysis of the oral tumor target JAK STAT 3 with oxo-azo compounds
title_short Molecular docking analysis of the oral tumor target JAK STAT 3 with oxo-azo compounds
title_sort molecular docking analysis of the oral tumor target jak stat 3 with oxo-azo compounds
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10504500/
https://www.ncbi.nlm.nih.gov/pubmed/37720284
http://dx.doi.org/10.6026/97320630019063
work_keys_str_mv AT karikalankaviya moleculardockinganalysisoftheoraltumortargetjakstat3withoxoazocompounds
AT veeraraghavanvishnupriya moleculardockinganalysisoftheoraltumortargetjakstat3withoxoazocompounds
AT sekaransurya moleculardockinganalysisoftheoraltumortargetjakstat3withoxoazocompounds
AT rengasamygayathri moleculardockinganalysisoftheoraltumortargetjakstat3withoxoazocompounds
AT sankarankavitha moleculardockinganalysisoftheoraltumortargetjakstat3withoxoazocompounds
AT eswaramoorthyrajalakshmanan moleculardockinganalysisoftheoraltumortargetjakstat3withoxoazocompounds

Ejemplares similares