Inhibition of DNA Topoisomerase Type IIα(TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study-Reference-Cited by-同舟云学术

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

Published:2016 Issue: Volume:2016 Page:1-12
ISSN:2314-6133
Container-title:BioMed Research International
language:en
Short-container-title:BioMed Research International

Author:

Abu Saleh Md.¹²,Solayman Md.¹²,Hoque Mohammad Mazharol¹,Khan Mohammad A. K.³,Sarwar Mohammed G.⁴,Halim Mohammad A.¹⁵

Affiliation:

1. Bangladesh Institute of Computational Chemistry and Biochemistry, 38 Green Road West, Dhaka 1205, Bangladesh

2. Department of Biochemistry and Molecular Biology, Jahangirnagar University, Dhaka 1342, Bangladesh

3. Jubail University College, Department of General Studies, Jubail 31961, Saudi Arabia

4. Department of Chemistry, The Scripps Research Institute, 10550 North Torrey Pines Road, MB26, La Jolla, CA 92037, USA

5. Institut Lumière Matière, Université Lyon 1-CNRS, Université de Lyon, 69622 Villeurbanne Cedex, France

Abstract

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 CF3containing drug shows better preference in inhibiting the TOP2A compared to other modified drugs.

Publisher

Hindawi Limited

Subject

General Immunology and Microbiology,General Biochemistry, Genetics and Molecular Biology,General Medicine

Link

http://downloads.hindawi.com/journals/bmri/2016/6817502.pdf

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