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
Publicado en:	BioMed Research International Vol. 2016; pp. 1 - 13
Autores principales:	Abu Saleh, Md., Solayman, Md., Hoque, Mohammad Mazharol, Khan, Mohammad A. K., Sarwar, Mohammed G., Halim, Mohammad A.
Formato:	pictorial research tables/charts Journal Article
Publicado:	Wiley-Blackwell 1/27/2016
Acceso en línea:	Ver este registro en EBSCOhost

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 CF3 containing drug shows better preference in inhibiting the TOP2A compared to other modified drugs.