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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer International Publishing
2017
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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. |
format | Online Article Text |
id | pubmed-5451370 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Springer International Publishing |
record_format | MEDLINE/PubMed |
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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