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
Descripción
Sumario: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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