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Computational Repurposing of Mitoxantrone-Related Structures against Monkeypox Virus : A Molecular Docking and 3D Pharmacophore Study

dc.contributor.authorPreet, Gagan
dc.contributor.authorOluwabusola, Emmanuel T.
dc.contributor.authorMilne, Bruce F.
dc.contributor.authorEbel, Rainer
dc.contributor.authorJaspars, Marcel
dc.date.accessioned2023-02-14T15:59:01Z
dc.date.available2023-02-14T15:59:01Z
dc.date.issued2022-11-18
dc.identifier.citationPreet , G , Oluwabusola , E T , Milne , B F , Ebel , R & Jaspars , M 2022 , ' Computational Repurposing of Mitoxantrone-Related Structures against Monkeypox Virus : A Molecular Docking and 3D Pharmacophore Study ' , International Journal of Molecular Sciences , vol. 23 , no. 22 , 14287 . https://doi.org/10.3390/ijms232214287en
dc.identifier.issn1422-0067
dc.identifier.otherPURE: 222725359
dc.identifier.otherPURE UUID: a184594d-330a-4aa7-9890-719f1e9d9ac5
dc.identifier.otherRIS: urn:3D2379FAB3B4A3F85BCAEF24C4B83EAB
dc.identifier.otherPubMed: 36430762
dc.identifier.otherScopus: 85142654237
dc.identifier.otherORCID: /0000-0002-5522-4808/work/123099856
dc.identifier.otherORCID: /0000-0002-5522-4808/work/128822954
dc.identifier.otherORCID: /0000-0002-7978-7306/work/128823000
dc.identifier.urihttps://hdl.handle.net/2164/20036
dc.descriptionAcknowledgments: A sincere thanks to P.S. Oberoi (I.C.A.R, N.D.R.I., India) and Rishi Vachaspathy Astakala (Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, UK) for their constructive suggestions. Additionally, thank Nidhan Singh Oberoi and Albrn Care, India. Funding: B.F.M. acknowledges national funds from the Portuguese FCT—Fundação para a Ciência e a Tecnologia, I.P., within the projects UIDB/04564/2020 and UIDP/04564/2020.en
dc.format.extent15
dc.language.isoeng
dc.relation.ispartofInternational Journal of Molecular Sciencesen
dc.rightsCopyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/).en
dc.subjectSDG 3 - Good Health and Well-beingen
dc.subjectin silicoen
dc.subjectmonkeypoxen
dc.subjectdrug repurposingen
dc.subjectepidemicen
dc.subjectpox virusesen
dc.subjectpharmacophoreen
dc.subjectmitoxantroneen
dc.subjectmolecular dockingen
dc.subjectzoonoticen
dc.subjectR Medicineen
dc.subjectSupplementary Informationen
dc.subjecthttps://www.mdpi.com/article/10.3390/ijms232214287/s1en
dc.subject.lccRen
dc.titleComputational Repurposing of Mitoxantrone-Related Structures against Monkeypox Virus : A Molecular Docking and 3D Pharmacophore Studyen
dc.typeJournal articleen
dc.contributor.institutionUniversity of Aberdeen.Chemistryen
dc.contributor.institutionUniversity of Aberdeen.Natural & Computing Sciencesen
dc.contributor.institutionUniversity of Aberdeen.The Marine Biodiscovery Centreen
dc.description.statusPeer revieweden
dc.description.versionPublisher PDFen
dc.identifier.doihttps://doi.org/10.3390/ijms232214287
dc.identifier.vol23en
dc.identifier.iss22en


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