Inhibition of DNA Topoisomerase Type II alpha (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study
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Solayman, Md
Hoque, Mohammad Mazharol
Khan, Mohammad AK
Sarwar, Mohammed G
Halim, Mohammad A
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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.
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BioMed Research International
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2016
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© 2016 Md. Abu Saleh et al. 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.
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Biological sciences
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Life Sciences & Biomedicine
Biotechnology & Applied Microbiology
Medicine, Research & Experimental
Research & Experimental Medicine
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Abu Saleh, M; Solayman, M; Hoque, MM; Khan, MAK; Sarwar, MG; Halim, MA, Inhibition of DNA Topoisomerase Type II alpha (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study, BioMed Research International, 2016, 2016