Designing of multi-targeted molecules using combination of molecular screening and in silico drug cardiotoxicity prediction approaches

dc.contributor.authorButurak, Birce
dc.contributor.authorDurdagi, Serdar
dc.contributor.authorNoskov, Sergei Y.
dc.contributor.authorIldeniz, A. Tugba Ozal
dc.date.accessioned2019-06-27T08:02:58Z
dc.date.available2019-06-27T08:02:58Z
dc.date.issued2014
dc.departmentFakülteler, İşletme Fakültesi, Yönetim Bilişim Sistemleri Bölümüen_US
dc.description.abstractWe have previously investigated and reported a set of phenol- and indole-based derivatives at the binding pockets of carbonic anhydrase isoenzymes using in silico and in vitro analyses. In this study we extended our analysis to explore multi-targeted molecules from this set of compounds. Thus 26 ligands are screened at the binding sites of 229 proteins from 5 main enzyme family classes using molecular docking algorithms. Derived docking scores are compared with reported results of ligands at carbonic anhydrase I and II isoenzymes. Results showed potency of multi-targeted drugs of a few compounds from investigated ligand set. These promising ligands are then tested in silico for their cardiotoxicity risks. Results of this work can be used to improve the desired effects of these compounds by molecular engineering studies. In addition these results may lead to further investigation of studied molecules by medicinal chemists to explore different therapeutic aims. (C) 2014 Elsevier Inc. All rights reserved.en_US]
dc.identifier.citation5
dc.identifier.doi10.1016/j.jmgm.2014.02.007en_US
dc.identifier.endpage34
dc.identifier.issn1093-3263en_US
dc.identifier.issn1873-4243en_US
dc.identifier.issn1093-3263
dc.identifier.issn1873-4243
dc.identifier.pmid24699019en_US
dc.identifier.scopus2-s2.0-84897494656en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage16en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12469/717
dc.identifier.urihttps://doi.org/10.1016/j.jmgm.2014.02.007
dc.identifier.volume50en_US
dc.identifier.wosWOS:000336875600003en_US
dc.identifier.wosqualityN/A
dc.institutionauthorIldeniz, A. Tugba Ozalen_US
dc.language.isoenen_US
dc.publisherElsevier Science Incen_US
dc.relation.journalJournal of Molecular Graphics and Modellingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectProtein database searchen_US
dc.subjectMolecular dockingen_US
dc.subjectMolecular engineeringen_US
dc.subjectCarbonic anhydrase inhibitorsen_US
dc.subjectMulti-targeted agentsen_US
dc.subjecthERG ion channelen_US
dc.titleDesigning of multi-targeted molecules using combination of molecular screening and in silico drug cardiotoxicity prediction approachesen_US
dc.typeArticleen_US
dspace.entity.typePublication

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