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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Hindawi Limited
2016-01-01
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| Series: | BioMed Research International |
| Online Access: | http://dx.doi.org/10.1155/2016/6817502 |
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doaj-35b6ae7d9536476784a6572a41a70e402020-11-25T00:53:01ZengHindawi LimitedBioMed Research International2314-61332314-61412016-01-01201610.1155/2016/68175026817502Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking StudyMd. Abu Saleh0Md. Solayman1Mohammad Mazharol Hoque2Mohammad A. K. Khan3Mohammed G. Sarwar4Mohammad A. Halim5Bangladesh Institute of Computational Chemistry and Biochemistry, 38 Green Road West, Dhaka 1205, BangladeshBangladesh Institute of Computational Chemistry and Biochemistry, 38 Green Road West, Dhaka 1205, BangladeshBangladesh Institute of Computational Chemistry and Biochemistry, 38 Green Road West, Dhaka 1205, BangladeshJubail University College, Department of General Studies, Jubail 31961, Saudi ArabiaDepartment of Chemistry, The Scripps Research Institute, 10550 North Torrey Pines Road, MB26, La Jolla, CA 92037, USABangladesh Institute of Computational Chemistry and Biochemistry, 38 Green Road West, Dhaka 1205, BangladeshIn 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.http://dx.doi.org/10.1155/2016/6817502 |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Md. Abu Saleh Md. Solayman Mohammad Mazharol Hoque Mohammad A. K. Khan Mohammed G. Sarwar Mohammad A. Halim |
| spellingShingle |
Md. Abu Saleh Md. Solayman Mohammad Mazharol Hoque Mohammad A. K. Khan Mohammed G. Sarwar Mohammad A. Halim Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study BioMed Research International |
| author_facet |
Md. Abu Saleh Md. Solayman Mohammad Mazharol Hoque Mohammad A. K. Khan Mohammed G. Sarwar Mohammad A. Halim |
| author_sort |
Md. Abu Saleh |
| title |
Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study |
| title_short |
Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study |
| title_full |
Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study |
| title_fullStr |
Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study |
| title_full_unstemmed |
Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study |
| title_sort |
inhibition of dna topoisomerase type iiα (top2a) by mitoxantrone and its halogenated derivatives: a combined density functional and molecular docking study |
| publisher |
Hindawi Limited |
| series |
BioMed Research International |
| issn |
2314-6133 2314-6141 |
| publishDate |
2016-01-01 |
| description |
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. |
| url |
http://dx.doi.org/10.1155/2016/6817502 |
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