In Vitro and In Silico Studies of Quercetin and Daidzin as Selective Anticancer Agents

Quercetin and daidzin are flavonoid and flavonoid glycoside type compounds that have been found in many plants and nutraceuticals. This study aims to examine the in vitro cytotoxic and selectivity properties of quercetin and daidzin on breast and cervical cancers and to study their molecular interac...

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Autores principales:	Muhammad Sulaiman Zubair, Syariful Anam, Saipul Maulana, Muhammad Arba
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2021
Materias:	quercetin daidzin t47d hela docking molecular dynamics Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/931fc26488574bdb837ee6ab89085e77
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spelling	oai:doaj.org-article:931fc26488574bdb837ee6ab89085e772021-12-02T12:51:19ZIn Vitro and In Silico Studies of Quercetin and Daidzin as Selective Anticancer Agents1411-94202460-157810.22146/ijc.53552https://doaj.org/article/931fc26488574bdb837ee6ab89085e772021-03-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/53552https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578Quercetin and daidzin are flavonoid and flavonoid glycoside type compounds that have been found in many plants and nutraceuticals. This study aims to examine the in vitro cytotoxic and selectivity properties of quercetin and daidzin on breast and cervical cancers and to study their molecular interaction and stability on epidermal growth factor receptor tyrosine kinase (EGFR-TK) by applying molecular docking and molecular dynamics (MD) simulations. In vitro anticancer activity was performed by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) method on breast cancer cell (T47D), cervical cancer cells (HeLa), and Vero normal cells, while molecular docking and MD simulation were done by using AutoDock Vina and Amber18 package software, respectively. Quercetin and daidzin showed potent cytotoxic and high selectivity on both cell lines. Daidzin was found to has a higher IC50 and selectivity index than quercetin. Docking and MD results showed that both compounds prefer to interact with epidermal growth factor receptor tyrosine kinase (EGFR-TK). Daidzin showed better interaction than quercetin with a docking score of -9.6 kcal/mol. Also, daidzin was found more stable than quercetin with low RMSD and RMSF values.Muhammad Sulaiman ZubairSyariful AnamSaipul MaulanaMuhammad ArbaDepartment of Chemistry, Universitas Gadjah Madaarticlequercetindaidzint47dheladockingmolecular dynamicsChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 21, Iss 2, Pp 310-317 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	quercetin daidzin t47d hela docking molecular dynamics Chemistry QD1-999
spellingShingle	quercetin daidzin t47d hela docking molecular dynamics Chemistry QD1-999 Muhammad Sulaiman Zubair Syariful Anam Saipul Maulana Muhammad Arba In Vitro and In Silico Studies of Quercetin and Daidzin as Selective Anticancer Agents
description	Quercetin and daidzin are flavonoid and flavonoid glycoside type compounds that have been found in many plants and nutraceuticals. This study aims to examine the in vitro cytotoxic and selectivity properties of quercetin and daidzin on breast and cervical cancers and to study their molecular interaction and stability on epidermal growth factor receptor tyrosine kinase (EGFR-TK) by applying molecular docking and molecular dynamics (MD) simulations. In vitro anticancer activity was performed by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) method on breast cancer cell (T47D), cervical cancer cells (HeLa), and Vero normal cells, while molecular docking and MD simulation were done by using AutoDock Vina and Amber18 package software, respectively. Quercetin and daidzin showed potent cytotoxic and high selectivity on both cell lines. Daidzin was found to has a higher IC50 and selectivity index than quercetin. Docking and MD results showed that both compounds prefer to interact with epidermal growth factor receptor tyrosine kinase (EGFR-TK). Daidzin showed better interaction than quercetin with a docking score of -9.6 kcal/mol. Also, daidzin was found more stable than quercetin with low RMSD and RMSF values.
format	article
author	Muhammad Sulaiman Zubair Syariful Anam Saipul Maulana Muhammad Arba
author_facet	Muhammad Sulaiman Zubair Syariful Anam Saipul Maulana Muhammad Arba
author_sort	Muhammad Sulaiman Zubair
title	In Vitro and In Silico Studies of Quercetin and Daidzin as Selective Anticancer Agents
title_short	In Vitro and In Silico Studies of Quercetin and Daidzin as Selective Anticancer Agents
title_full	In Vitro and In Silico Studies of Quercetin and Daidzin as Selective Anticancer Agents
title_fullStr	In Vitro and In Silico Studies of Quercetin and Daidzin as Selective Anticancer Agents
title_full_unstemmed	In Vitro and In Silico Studies of Quercetin and Daidzin as Selective Anticancer Agents
title_sort	in vitro and in silico studies of quercetin and daidzin as selective anticancer agents
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2021
url	https://doaj.org/article/931fc26488574bdb837ee6ab89085e77
work_keys_str_mv	AT muhammadsulaimanzubair invitroandinsilicostudiesofquercetinanddaidzinasselectiveanticanceragents AT syarifulanam invitroandinsilicostudiesofquercetinanddaidzinasselectiveanticanceragents AT saipulmaulana invitroandinsilicostudiesofquercetinanddaidzinasselectiveanticanceragents AT muhammadarba invitroandinsilicostudiesofquercetinanddaidzinasselectiveanticanceragents
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In Vitro and In Silico Studies of Quercetin and Daidzin as Selective Anticancer Agents

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