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Molecular docking and biological evaluation of some thioxoquinazolin-4(3H)-one derivatives as anticancer, antioxidant and anticonvulsant agents

BACKGROUND: The quinazoline are an important class of medicinal compounds that possess a number of biological activities like anticancer, anticonvulsant and antioxidant etc. RESULTS: We evaluated the previously synthesized quinazoline derivatives 1–3 for their anticancer activities against three can...

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Autores principales: Al-Shamary, Danah S., Al-Alshaikh, Monirah A., Kheder, Nabila Abdelshafy, Mabkhot, Yahia Nasser, Badshah, Syed Lal
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5451370/
https://www.ncbi.nlm.nih.gov/pubmed/29086826
http://dx.doi.org/10.1186/s13065-017-0272-6
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author Al-Shamary, Danah S.
Al-Alshaikh, Monirah A.
Kheder, Nabila Abdelshafy
Mabkhot, Yahia Nasser
Badshah, Syed Lal
author_facet Al-Shamary, Danah S.
Al-Alshaikh, Monirah A.
Kheder, Nabila Abdelshafy
Mabkhot, Yahia Nasser
Badshah, Syed Lal
author_sort Al-Shamary, Danah S.
collection PubMed
description BACKGROUND: The quinazoline are an important class of medicinal compounds that possess a number of biological activities like anticancer, anticonvulsant and antioxidant etc. RESULTS: We evaluated the previously synthesized quinazoline derivatives 1–3 for their anticancer activities against three cancer cell lines (HepG2, MCF-7, and HCT-116). Among the tested compounds, quinazolines 1 and 3 were found to be more potent than the standard drug Vinblastine against HepG2 and MCF-7 cell lines. All the tested compounds had less antioxidant activity and did not exhibit any anticonvulsant activity. Also, molecular docking studies were performed to get an insight into the binding modes of the compounds with human cyclin-dependent kinase 2, butyrylcholinesterase enzyme, human gamma-aminobutyric acid receptor. These compounds showed better docking properties with the CDK2 as compared to the other two enzymes. CONCLUSIONS: The overall study showed that thioxoquinazolines are suitable antitumor agents and they should be explored for other biological activities. Modification in the available lot of quinazoline and synthesis of its novel derivatives is essential to explore the potential of this class of compounds. The increase in the threat and with the emergence of drug resistance, it is important to explore and develop more efficacious drugs.
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spelling pubmed-54513702017-06-16 Molecular docking and biological evaluation of some thioxoquinazolin-4(3H)-one derivatives as anticancer, antioxidant and anticonvulsant agents Al-Shamary, Danah S. Al-Alshaikh, Monirah A. Kheder, Nabila Abdelshafy Mabkhot, Yahia Nasser Badshah, Syed Lal Chem Cent J Research Article BACKGROUND: The quinazoline are an important class of medicinal compounds that possess a number of biological activities like anticancer, anticonvulsant and antioxidant etc. RESULTS: We evaluated the previously synthesized quinazoline derivatives 1–3 for their anticancer activities against three cancer cell lines (HepG2, MCF-7, and HCT-116). Among the tested compounds, quinazolines 1 and 3 were found to be more potent than the standard drug Vinblastine against HepG2 and MCF-7 cell lines. All the tested compounds had less antioxidant activity and did not exhibit any anticonvulsant activity. Also, molecular docking studies were performed to get an insight into the binding modes of the compounds with human cyclin-dependent kinase 2, butyrylcholinesterase enzyme, human gamma-aminobutyric acid receptor. These compounds showed better docking properties with the CDK2 as compared to the other two enzymes. CONCLUSIONS: The overall study showed that thioxoquinazolines are suitable antitumor agents and they should be explored for other biological activities. Modification in the available lot of quinazoline and synthesis of its novel derivatives is essential to explore the potential of this class of compounds. The increase in the threat and with the emergence of drug resistance, it is important to explore and develop more efficacious drugs. Springer International Publishing 2017-05-31 /pmc/articles/PMC5451370/ /pubmed/29086826 http://dx.doi.org/10.1186/s13065-017-0272-6 Text en © The Author(s) 2017 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
spellingShingle Research Article
Al-Shamary, Danah S.
Al-Alshaikh, Monirah A.
Kheder, Nabila Abdelshafy
Mabkhot, Yahia Nasser
Badshah, Syed Lal
Molecular docking and biological evaluation of some thioxoquinazolin-4(3H)-one derivatives as anticancer, antioxidant and anticonvulsant agents
title Molecular docking and biological evaluation of some thioxoquinazolin-4(3H)-one derivatives as anticancer, antioxidant and anticonvulsant agents
title_full Molecular docking and biological evaluation of some thioxoquinazolin-4(3H)-one derivatives as anticancer, antioxidant and anticonvulsant agents
title_fullStr Molecular docking and biological evaluation of some thioxoquinazolin-4(3H)-one derivatives as anticancer, antioxidant and anticonvulsant agents
title_full_unstemmed Molecular docking and biological evaluation of some thioxoquinazolin-4(3H)-one derivatives as anticancer, antioxidant and anticonvulsant agents
title_short Molecular docking and biological evaluation of some thioxoquinazolin-4(3H)-one derivatives as anticancer, antioxidant and anticonvulsant agents
title_sort molecular docking and biological evaluation of some thioxoquinazolin-4(3h)-one derivatives as anticancer, antioxidant and anticonvulsant agents
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5451370/
https://www.ncbi.nlm.nih.gov/pubmed/29086826
http://dx.doi.org/10.1186/s13065-017-0272-6
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