Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study
Joint Authors
Abu Saleh, Md.
Solayman, Md.
Hoque, Mohammad Mazharol
Khan, Mohammad A. K.
Sarwar, Mohammed G.
Halim, Mohammad A.
Source
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-01-27
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Abu Saleh, Md.& Solayman, Md.& Hoque, Mohammad Mazharol& Khan, Mohammad A. K.& Sarwar, Mohammed G.& Halim, Mohammad A.. 2016. Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study. BioMed Research International،Vol. 2016, no. 2016, pp.1-12.
https://search.emarefa.net/detail/BIM-1098590
Modern Language Association (MLA)
Abu Saleh, Md.…[et al.]. Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study. BioMed Research International No. 2016 (2016), pp.1-12.
https://search.emarefa.net/detail/BIM-1098590
American Medical Association (AMA)
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. BioMed Research International. 2016. Vol. 2016, no. 2016, pp.1-12.
https://search.emarefa.net/detail/BIM-1098590
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1098590
