Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study

In this study, mitoxantrone and its halogenated derivatives have been designed by density functional theory (DFT) to explore their structural and thermodynamical properties. The performance of these drugs was also evaluated to inhibit DNA topoisomerase type IIα (TOP2A) by molecular docking calculati...

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Detalles Bibliográficos
Autores principales: Abu Saleh, Md., Solayman, Md., Hoque, Mohammad Mazharol, Khan, Mohammad A. K., Sarwar, Mohammed G., Halim, Mohammad A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Hindawi Publishing Corporation 2016
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4754470/
https://www.ncbi.nlm.nih.gov/pubmed/27088089
http://dx.doi.org/10.1155/2016/6817502
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author Abu Saleh, Md.
Solayman, Md.
Hoque, Mohammad Mazharol
Khan, Mohammad A. K.
Sarwar, Mohammed G.
Halim, Mohammad A.
author_facet Abu Saleh, Md.
Solayman, Md.
Hoque, Mohammad Mazharol
Khan, Mohammad A. K.
Sarwar, Mohammed G.
Halim, Mohammad A.
author_sort Abu Saleh, Md.
collection PubMed
description In this study, mitoxantrone and its halogenated derivatives have been designed by density functional theory (DFT) to explore their structural and thermodynamical properties. The performance of these drugs was also evaluated to inhibit DNA topoisomerase type IIα (TOP2A) by molecular docking calculation. Noncovalent interactions play significant role in improving the performance of halogenated drugs. The combined quantum and molecular mechanics calculations revealed that CF(3) containing drug shows better preference in inhibiting the TOP2A compared to other modified drugs.
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spelling pubmed-47544702016-04-17 Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study Abu Saleh, Md. Solayman, Md. Hoque, Mohammad Mazharol Khan, Mohammad A. K. Sarwar, Mohammed G. Halim, Mohammad A. Biomed Res Int Research Article In this study, mitoxantrone and its halogenated derivatives have been designed by density functional theory (DFT) to explore their structural and thermodynamical properties. The performance of these drugs was also evaluated to inhibit DNA topoisomerase type IIα (TOP2A) by molecular docking calculation. Noncovalent interactions play significant role in improving the performance of halogenated drugs. The combined quantum and molecular mechanics calculations revealed that CF(3) containing drug shows better preference in inhibiting the TOP2A compared to other modified drugs. Hindawi Publishing Corporation 2016 2016-02-15 /pmc/articles/PMC4754470/ /pubmed/27088089 http://dx.doi.org/10.1155/2016/6817502 Text en Copyright © 2016 Md. Abu Saleh et al. https://creativecommons.org/licenses/by/4.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Abu Saleh, Md.
Solayman, Md.
Hoque, Mohammad Mazharol
Khan, Mohammad A. K.
Sarwar, Mohammed G.
Halim, Mohammad A.
Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study
title Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study
title_full Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study
title_fullStr Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study
title_full_unstemmed Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study
title_short Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study
title_sort inhibition of dna topoisomerase type iiα (top2a) by mitoxantrone and its halogenated derivatives: a combined density functional and molecular docking study
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4754470/
https://www.ncbi.nlm.nih.gov/pubmed/27088089
http://dx.doi.org/10.1155/2016/6817502
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