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In Vitro, Molecular Docking and In Silico ADME/Tox Studies of Emodin and Chrysophanol against Human Colorectal and Cervical Carcinoma

Anthraquinones (AQs) are present in foods, dietary supplements, pharmaceuticals, and traditional treatments and have a wide spectrum of pharmacological activities. In the search for anti-cancer drugs, AQ derivatives are an important class. In this study, anthraquinone aglycons chrysophanol (Chr), em...

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Autores principales: Ahmad, Wasim, Ansari, Mohammad Azam, Alsayari, Abdulrhman, Almaghaslah, Dalia, Wahab, Shadma, Alomary, Mohammad N., Jamal, Qazi Mohammad Sajid, Khan, Firdos Alam, Ali, Abuzer, Alam, Prawez, Elderdery, Abozer Y.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9697597/
https://www.ncbi.nlm.nih.gov/pubmed/36355520
http://dx.doi.org/10.3390/ph15111348
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author Ahmad, Wasim
Ansari, Mohammad Azam
Alsayari, Abdulrhman
Almaghaslah, Dalia
Wahab, Shadma
Alomary, Mohammad N.
Jamal, Qazi Mohammad Sajid
Khan, Firdos Alam
Ali, Abuzer
Alam, Prawez
Elderdery, Abozer Y.
author_facet Ahmad, Wasim
Ansari, Mohammad Azam
Alsayari, Abdulrhman
Almaghaslah, Dalia
Wahab, Shadma
Alomary, Mohammad N.
Jamal, Qazi Mohammad Sajid
Khan, Firdos Alam
Ali, Abuzer
Alam, Prawez
Elderdery, Abozer Y.
author_sort Ahmad, Wasim
collection PubMed
description Anthraquinones (AQs) are present in foods, dietary supplements, pharmaceuticals, and traditional treatments and have a wide spectrum of pharmacological activities. In the search for anti-cancer drugs, AQ derivatives are an important class. In this study, anthraquinone aglycons chrysophanol (Chr), emodin (EM) and FDA-approved anticancer drug fluorouracil were analyzed by molecular docking studies against receptor molecules caspase-3, apoptosis regulator Bcl-2, TRAF2 and NCK-interacting protein kinase (TNIK) and cyclin-dependent protein kinase 2 (CDK2) as novel candidates for future anticancer therapeutic development. The ADMET SAR database was used to predict the toxicity profile and pharmacokinetics of the Chr and EM. Furthermore, in silico results were validated by the in vitro anticancer activity against HCT-116 and HeLa cell lines to determine the anticancer effect. According to the docking studies simulated by the docking program AutoDock Vina 4.0, Chr and EM had good binding energies against the target proteins. It has been observed that Chr and EM show stronger molecular interaction than that of the FDA-approved anticancer drug fluorouracil. In the in vitro results, Chr and EM demonstrated promising anticancer activity in HCT-116 and HeLa cells. These findings lay the groundwork for the potential use of Chr and EM in the treatment of human colorectal and cervical carcinomas.
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spelling pubmed-96975972022-11-26 In Vitro, Molecular Docking and In Silico ADME/Tox Studies of Emodin and Chrysophanol against Human Colorectal and Cervical Carcinoma Ahmad, Wasim Ansari, Mohammad Azam Alsayari, Abdulrhman Almaghaslah, Dalia Wahab, Shadma Alomary, Mohammad N. Jamal, Qazi Mohammad Sajid Khan, Firdos Alam Ali, Abuzer Alam, Prawez Elderdery, Abozer Y. Pharmaceuticals (Basel) Article Anthraquinones (AQs) are present in foods, dietary supplements, pharmaceuticals, and traditional treatments and have a wide spectrum of pharmacological activities. In the search for anti-cancer drugs, AQ derivatives are an important class. In this study, anthraquinone aglycons chrysophanol (Chr), emodin (EM) and FDA-approved anticancer drug fluorouracil were analyzed by molecular docking studies against receptor molecules caspase-3, apoptosis regulator Bcl-2, TRAF2 and NCK-interacting protein kinase (TNIK) and cyclin-dependent protein kinase 2 (CDK2) as novel candidates for future anticancer therapeutic development. The ADMET SAR database was used to predict the toxicity profile and pharmacokinetics of the Chr and EM. Furthermore, in silico results were validated by the in vitro anticancer activity against HCT-116 and HeLa cell lines to determine the anticancer effect. According to the docking studies simulated by the docking program AutoDock Vina 4.0, Chr and EM had good binding energies against the target proteins. It has been observed that Chr and EM show stronger molecular interaction than that of the FDA-approved anticancer drug fluorouracil. In the in vitro results, Chr and EM demonstrated promising anticancer activity in HCT-116 and HeLa cells. These findings lay the groundwork for the potential use of Chr and EM in the treatment of human colorectal and cervical carcinomas. MDPI 2022-10-31 /pmc/articles/PMC9697597/ /pubmed/36355520 http://dx.doi.org/10.3390/ph15111348 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Ahmad, Wasim
Ansari, Mohammad Azam
Alsayari, Abdulrhman
Almaghaslah, Dalia
Wahab, Shadma
Alomary, Mohammad N.
Jamal, Qazi Mohammad Sajid
Khan, Firdos Alam
Ali, Abuzer
Alam, Prawez
Elderdery, Abozer Y.
In Vitro, Molecular Docking and In Silico ADME/Tox Studies of Emodin and Chrysophanol against Human Colorectal and Cervical Carcinoma
title In Vitro, Molecular Docking and In Silico ADME/Tox Studies of Emodin and Chrysophanol against Human Colorectal and Cervical Carcinoma
title_full In Vitro, Molecular Docking and In Silico ADME/Tox Studies of Emodin and Chrysophanol against Human Colorectal and Cervical Carcinoma
title_fullStr In Vitro, Molecular Docking and In Silico ADME/Tox Studies of Emodin and Chrysophanol against Human Colorectal and Cervical Carcinoma
title_full_unstemmed In Vitro, Molecular Docking and In Silico ADME/Tox Studies of Emodin and Chrysophanol against Human Colorectal and Cervical Carcinoma
title_short In Vitro, Molecular Docking and In Silico ADME/Tox Studies of Emodin and Chrysophanol against Human Colorectal and Cervical Carcinoma
title_sort in vitro, molecular docking and in silico adme/tox studies of emodin and chrysophanol against human colorectal and cervical carcinoma
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9697597/
https://www.ncbi.nlm.nih.gov/pubmed/36355520
http://dx.doi.org/10.3390/ph15111348
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