Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer

Cyclooxygenase-2 (COX-2) catalyzed synthesis of prostaglandin E2 and it associates with tumor growth, infiltration, and metastasis in preclinical experiments. Known inhibitors against COX-2 exhibit toxicity. Therefore, it is of interest to screen natural compounds like flavanoids against COX-2. Mole...

Descripción completa

Detalles Bibliográficos
Autores principales: Dash, Raju, Uddin, Mir Muhammad Nasir, Hosen, S.M. Zahid, Rahim, Zahed Bin, Dinar, Abu Mansur, Kabir, Mohammad Shah Hafez, Sultan, Ramiz Ahmed, Islam, Ashekul, Hossain, Md Kamrul
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2015
Materias:
Hypothesis
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4702032/
https://www.ncbi.nlm.nih.gov/pubmed/26770028
http://dx.doi.org/10.6026/97320630011543
_version_ 1782408575148097536
author Dash, Raju
Uddin, Mir Muhammad Nasir
Hosen, S.M. Zahid
Rahim, Zahed Bin
Dinar, Abu Mansur
Kabir, Mohammad Shah Hafez
Sultan, Ramiz Ahmed
Islam, Ashekul
Hossain, Md Kamrul
author_facet Dash, Raju
Uddin, Mir Muhammad Nasir
Hosen, S.M. Zahid
Rahim, Zahed Bin
Dinar, Abu Mansur
Kabir, Mohammad Shah Hafez
Sultan, Ramiz Ahmed
Islam, Ashekul
Hossain, Md Kamrul
author_sort Dash, Raju
collection PubMed
description Cyclooxygenase-2 (COX-2) catalyzed synthesis of prostaglandin E2 and it associates with tumor growth, infiltration, and metastasis in preclinical experiments. Known inhibitors against COX-2 exhibit toxicity. Therefore, it is of interest to screen natural compounds like flavanoids against COX-2. Molecular docking using 12 known flavanoids against COX-2 by FlexX and of ArgusLab were performed. All compounds showed a favourable binding energy of >-10 KJ/mol in FlexX and > -8 kcal/mol in ArgusLab. However, this data requires in vitro and in vivo verification for further consideration.
format Online
Article
Text
id pubmed-4702032
institution National Center for Biotechnology Information
language English
publishDate 2015
publisher Biomedical Informatics
record_format MEDLINE/PubMed
spelling pubmed-47020322016-01-14 Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer Dash, Raju Uddin, Mir Muhammad Nasir Hosen, S.M. Zahid Rahim, Zahed Bin Dinar, Abu Mansur Kabir, Mohammad Shah Hafez Sultan, Ramiz Ahmed Islam, Ashekul Hossain, Md Kamrul Bioinformation Hypothesis Cyclooxygenase-2 (COX-2) catalyzed synthesis of prostaglandin E2 and it associates with tumor growth, infiltration, and metastasis in preclinical experiments. Known inhibitors against COX-2 exhibit toxicity. Therefore, it is of interest to screen natural compounds like flavanoids against COX-2. Molecular docking using 12 known flavanoids against COX-2 by FlexX and of ArgusLab were performed. All compounds showed a favourable binding energy of >-10 KJ/mol in FlexX and > -8 kcal/mol in ArgusLab. However, this data requires in vitro and in vivo verification for further consideration. Biomedical Informatics 2015-12-31 /pmc/articles/PMC4702032/ /pubmed/26770028 http://dx.doi.org/10.6026/97320630011543 Text en © 2015 Biomedical Informatics 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 Hypothesis
Dash, Raju
Uddin, Mir Muhammad Nasir
Hosen, S.M. Zahid
Rahim, Zahed Bin
Dinar, Abu Mansur
Kabir, Mohammad Shah Hafez
Sultan, Ramiz Ahmed
Islam, Ashekul
Hossain, Md Kamrul
Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer
title Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer
title_full Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer
title_fullStr Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer
title_full_unstemmed Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer
title_short Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer
title_sort molecular docking analysis of known flavonoids as duel cox-2 inhibitors in the context of cancer
topic Hypothesis
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4702032/
https://www.ncbi.nlm.nih.gov/pubmed/26770028
http://dx.doi.org/10.6026/97320630011543
work_keys_str_mv AT dashraju moleculardockinganalysisofknownflavonoidsasduelcox2inhibitorsinthecontextofcancer
AT uddinmirmuhammadnasir moleculardockinganalysisofknownflavonoidsasduelcox2inhibitorsinthecontextofcancer
AT hosensmzahid moleculardockinganalysisofknownflavonoidsasduelcox2inhibitorsinthecontextofcancer
AT rahimzahedbin moleculardockinganalysisofknownflavonoidsasduelcox2inhibitorsinthecontextofcancer
AT dinarabumansur moleculardockinganalysisofknownflavonoidsasduelcox2inhibitorsinthecontextofcancer
AT kabirmohammadshahhafez moleculardockinganalysisofknownflavonoidsasduelcox2inhibitorsinthecontextofcancer
AT sultanramizahmed moleculardockinganalysisofknownflavonoidsasduelcox2inhibitorsinthecontextofcancer
AT islamashekul moleculardockinganalysisofknownflavonoidsasduelcox2inhibitorsinthecontextofcancer
AT hossainmdkamrul moleculardockinganalysisofknownflavonoidsasduelcox2inhibitorsinthecontextofcancer

Ejemplares similares