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dc.contributor.authorZengin, Gokhan
dc.date.accessioned2023-07-28T11:09:05Z
dc.date.available2023-07-28T11:09:05Z
dc.date.issued2023en_US
dc.identifier.citationUba, A. I., & Zengin, G. (2023). In the quest for histone deacetylase inhibitors: current trends in the application of multilayered computational methods. Amino Acids, 1-18.en_US
dc.identifier.issn0939-4451
dc.identifier.urihttps://doi.org/10.1007/s00726-023-03297-y
dc.identifier.urihttps://hdl.handle.net/20.500.12294/3913
dc.description.abstractHistone deacetylase (HDAC) inhibitors have gained attention over the past three decades because of their potential in the treatment of different diseases including various forms of cancers, neurodegenerative disorders, autoimmune, inflammatory diseases, and other metabolic disorders. To date, 5 HDAC inhibitor drugs are marketed for the treatment of hematological malignancies and several drug-candidate HDAC inhibitors are at different stages of clinical trials. However, due to the toxic side effects of these drugs resulting from the lack of target selectivity, active studies are ongoing to design and develop either class-selective or isoform-selective inhibitors. Computational methods have aided the discovery of HDAC inhibitors with the desired potency and/or selectivity. These methods include ligand-based approaches such as scaffold hopping, pharmacophore modeling, three-dimensional quantitative structure-activity relationships (3D-QSAR); and structure-based virtual screening (molecular docking). The current trends involve the application of the combination of these methods and incorporating molecular dynamics simulations coupled with Poisson-Boltzmann/molecular mechanics generalized Born surface area (MM-PBSA/MM-GBSA) to improve the prediction of ligand binding affinity. This review aimed at understanding the current trends in applying these multilayered strategies and their contribution to the design/identification of HDAC inhibitors.en_US
dc.language.isoengen_US
dc.publisherSPRINGER WIENen_US
dc.relation.ispartofAMINO ACIDSen_US
dc.identifier.doi10.1007/s00726-023-03297-yen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHDAC inhibitorsen_US
dc.subjectSelectivityen_US
dc.subjectLigand-based and structure-based methodsen_US
dc.subjectMD simulationen_US
dc.subjectMM-PBSAen_US
dc.subjectMM-GBSAen_US
dc.titleIn the quest for histone deacetylase inhibitors: current trends in the application of multilayered computational methodsen_US
dc.typearticleen_US
dc.departmentFen-Edebiyat Fakültesi, Moleküler Biyoloji ve Genetik Bölümüen_US
dc.authorid0000-0002-0853-108Xen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.institutionauthorUba, Abdullahi Ibrahim
dc.authorwosidP-3971-2019en_US
dc.identifier.wosqualityQ3en_US
dc.identifier.wosWOS:001017507600001en_US


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