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In the quest for histone deacetylase inhibitors: current trends in the application of multilayered computational methods

Amino Acids · Aralık 2023

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YÖKSİS Kayıtları
In the quest for histone deacetylase inhibitors: current trends in the application of multilayered computational methods
Amino Acids · 2023 SCI-Expanded
PROFESÖR GÖKHAN ZENGİN →

Makale Bilgileri

DergiAmino Acids
Yayın TarihiAralık 2023
Cilt / Sayfa55 · 1709-1726
DOI10.1007/s00726-023-03297-y
Scopus ID2-s2.0-85163292932
Özet Histone 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.

Yazarlar (2)

1
Abdullahi Ibrahim Uba
2
Gokhan Zengin
ORCID: 0000-0001-6548-7823

Anahtar Kelimeler

HDAC inhibitors Ligand-based and structure-based methods MD simulation MM-PBSA/MM-GBSA Selectivity

Kurumlar

İstanbul Arel Üniversitesi
Istanbul Turkey
Selçuk Üniversitesi
Selçuklu Turkey

Metrikler

6
Atıf
2
Yazar
5
Anahtar Kelime

Sistemimizdeki Yazarlar

GZ
GÖKHAN ZENGİN
PROFESÖR

Hızlı Erişim

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