Show simple item record

dc.contributor.authorAbu Saleh, Md
dc.contributor.authorSolayman, Md
dc.contributor.authorHoque, Mohammad Mazharol
dc.contributor.authorKhan, Mohammad AK
dc.contributor.authorSarwar, Mohammed G
dc.contributor.authorHalim, Mohammad A
dc.date.accessioned2020-01-31T00:20:16Z
dc.date.available2020-01-31T00:20:16Z
dc.date.issued2016
dc.identifier.issn2314-6133
dc.identifier.doi10.1155/2016/6817502
dc.identifier.urihttp://hdl.handle.net/10072/391005
dc.description.abstractIn 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.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherHindawi Publishing
dc.relation.ispartofjournalBioMed Research International
dc.relation.ispartofvolume2016
dc.subject.fieldofresearchBiological sciences
dc.subject.fieldofresearchcode31
dc.subject.keywordsScience & Technology
dc.subject.keywordsLife Sciences & Biomedicine
dc.subject.keywordsBiotechnology & Applied Microbiology
dc.subject.keywordsMedicine, Research & Experimental
dc.subject.keywordsResearch & Experimental Medicine
dc.titleInhibition of DNA Topoisomerase Type II alpha (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationAbu 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
dcterms.dateAccepted2015-12-15
dcterms.licensehttp://creativecommons.org/licenses/by/4.0/
dc.date.updated2020-01-31T00:17:51Z
dc.description.versionVersion of Record (VoR)
gro.rights.copyright© 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.
gro.hasfulltextFull Text
gro.griffith.authorSolayman, Md.


Files in this item

This item appears in the following Collection(s)

  • Journal articles
    Contains articles published by Griffith authors in scholarly journals.

Show simple item record