DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids

There is a continuous need to discover and obtain more efficient drug-like molecule to suppress cancer in human being. Recently researchers are using molecular docking technique to improve the understanding of the interaction between drug and receptor, in other to obtain novel drugs for more efficie...

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Autores principales:	EHIMEN ANNASTASIA ERAZUA, Babatunde Benjamin Adeleke
Formato:	article
Lenguaje:	EN
Publicado:	University of Brawijaya 2019
Materias:	molecular docking dft antitumor novel drugs flavoniods Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/61567cca1ab740b3aff4d4b295838e7b
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spelling	oai:doaj.org-article:61567cca1ab740b3aff4d4b295838e7b2021-12-02T14:21:25ZDFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids2302-46902302-4690https://doaj.org/article/61567cca1ab740b3aff4d4b295838e7b2019-12-01T00:00:00Zhttps://jpacr.ub.ac.id/index.php/jpacr/article/view/485/pdfhttps://doaj.org/toc/2302-4690https://doaj.org/toc/2302-4690There is a continuous need to discover and obtain more efficient drug-like molecule to suppress cancer in human being. Recently researchers are using molecular docking technique to improve the understanding of the interaction between drug and receptor, in other to obtain novel drugs for more efficient usage. Anticancer activities of some selected flavonoids were studied using quantum chemical method through Density Functional Theory (DFT) and molecular docking approach. These Flavoniods were docked against breast cancer cell line (3s7s) using Autodock tool, AutoDockVina as docking tools and Biovia Discovery Studio 2017 for post docking analysis. The binding affinity obtained was used to correlate the inhibitory activity of these flavoniods with their calculated molecular descriptors. The obtained binding energy showed that quercetin has the highest inhibition efficiency hence it has the highest ability to inhibit 3s7s than other studied compounds. It was observed that some molecular descriptor such as band gap, dipole moment, logP and EHOMO, were significant to the inhibiting ability of quercetin in the active site of the protein.EHIMEN ANNASTASIA ERAZUABabatunde Benjamin AdelekeUniversity of Brawijayaarticlemolecular dockingdftantitumornovel drugsflavoniodsChemistryQD1-999ENJournal of Pure and Applied Chemistry Research, Vol 8, Iss 3, Pp 225-231 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	molecular docking dft antitumor novel drugs flavoniods Chemistry QD1-999
spellingShingle	molecular docking dft antitumor novel drugs flavoniods Chemistry QD1-999 EHIMEN ANNASTASIA ERAZUA Babatunde Benjamin Adeleke DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids
description	There is a continuous need to discover and obtain more efficient drug-like molecule to suppress cancer in human being. Recently researchers are using molecular docking technique to improve the understanding of the interaction between drug and receptor, in other to obtain novel drugs for more efficient usage. Anticancer activities of some selected flavonoids were studied using quantum chemical method through Density Functional Theory (DFT) and molecular docking approach. These Flavoniods were docked against breast cancer cell line (3s7s) using Autodock tool, AutoDockVina as docking tools and Biovia Discovery Studio 2017 for post docking analysis. The binding affinity obtained was used to correlate the inhibitory activity of these flavoniods with their calculated molecular descriptors. The obtained binding energy showed that quercetin has the highest inhibition efficiency hence it has the highest ability to inhibit 3s7s than other studied compounds. It was observed that some molecular descriptor such as band gap, dipole moment, logP and EHOMO, were significant to the inhibiting ability of quercetin in the active site of the protein.
format	article
author	EHIMEN ANNASTASIA ERAZUA Babatunde Benjamin Adeleke
author_facet	EHIMEN ANNASTASIA ERAZUA Babatunde Benjamin Adeleke
author_sort	EHIMEN ANNASTASIA ERAZUA
title	DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids
title_short	DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids
title_full	DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids
title_fullStr	DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids
title_full_unstemmed	DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids
title_sort	dft and molecular docking investigation of potential anticancer properties of some flavonoids
publisher	University of Brawijaya
publishDate	2019
url	https://doaj.org/article/61567cca1ab740b3aff4d4b295838e7b
work_keys_str_mv	AT ehimenannastasiaerazua dftandmoleculardockinginvestigationofpotentialanticancerpropertiesofsomeflavonoids AT babatundebenjaminadeleke dftandmoleculardockinginvestigationofpotentialanticancerpropertiesofsomeflavonoids
_version_	1718391551467454464

DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids

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