scholarly journals STRUCTURAL EXPLORATION AND PHARMACOPHORIC INVESTIGATION OF PYRAZOLE BASED ANALOGS AS NOVEL HISTONE DEACETYLASE 1 INHIBITOR USING COMBINATORIAL STUDIES

2018 ◽  
Vol 10 (3) ◽  
pp. 90
Author(s):  
Avineesh Singh ◽  
Harish Rajak
Keyword(s):  
Molecular Docking ◽  
Histone Deacetylase ◽  
Histone Deacetylase Inhibitors ◽  
Research Work ◽  
3D Qsar ◽  
Qsar Model ◽  
Docking Studies ◽  
Inhibition Activity ◽  
Design Strategies ◽  
Histone Deacetylase 1

Objective: Histone deacetylase inhibitors (HDACi) have four essential pharmacophores as cap group, connecting unit, a linker moiety and zinc binding group for their anticancer and histone deacetylase (HDAC) inhibition activity. On the basis of this fact, the objective of this research was to evaluate the exact role of pyrazole nucleus as connecting unit and its role in the development of newer HDACi.Methods: Ligand and structure-based computer-aided drug design strategies such as pharmacophore and atom based 3D QSAR modelling, molecular docking and energetic based pharmacophore mapping have been frequently applied to design newer analogs in a precise manner. Herein, we have applied these combinatorial approaches to develop the structure-activity correlation among novel pyrazole-based derivatives.Results: the Pharmacophore-based 3D-QSAR model was developed employing Phase module and e-pharmacophore on compound 1. This 3D-QSAR model provides fruitful information regarding favourable and unfavourable substitution on pyrazole-based analogs for HDAC1 inhibition activity. Molecular docking studies indicated that all the pyrazole derivatives bind with HDAC1 proteins and showed critical hydrophobic interaction with 5ICN and 4BKX HDAC1 proteins.Conclusion: The outcome of the present research work clearly indicated that pyrazole nucleus added an essential hydrophobic feature in cap group and could be employed to design the ligand molecules more accurately.

scholarly journals Aryl butenoic acid derivatives as a new class of histone deacetylase inhibitors: synthesis, in vitro evaluation, and molecular docking studies

2014 ◽  
Vol 38 ◽  
pp. 338-344 ◽  
Author(s):  
Peruze AYHAN EŞİYOK ◽  
Özlem SEVEN ◽  
Gülüzar EYMUR ◽  
Gamze BORA TATAR ◽  
Didem DAYANGAÇ ERDEN ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Histone Deacetylase ◽  
Histone Deacetylase Inhibitors ◽  
Docking Studies ◽  
In Vitro Evaluation ◽  
Molecular Docking Studies ◽  
New Class ◽  
Butenoic Acid

scholarly journals Histone Deacetylase Inhibitors and Antioxidants From the Root of Gluta usitata

2019 ◽  
Vol 14 (12) ◽  
pp. 1934578X1989537
Author(s):  
Pakit Kumboonma ◽  
Somprasong Saenglee ◽  
Thanaset Senawong ◽  
Chanokbhorn Phaosiri
Keyword(s):  
Molecular Docking ◽  
Histone Deacetylase ◽  
Histone Deacetylase Inhibitors ◽  
Antioxidant Activities ◽  
Hdac Inhibitors ◽  
Docking Studies ◽  
Resonance Spectroscopy ◽  
In Vitro Experiments ◽  
Magnetic Resonance Spectroscopy Data

A new glycoside, glutacoside (1), as well as 6 known compounds was isolated and identified from the root of Gluta usitata. Their structures were determined by Infrared spectroscopy, Mass spectroscopy, and 1-Dimensional and 2-dimensional nuclear magnetic resonance spectroscopy data. The histone deacetylase (HDAC) inhibitory and antioxidant activities of the obtained compounds were evaluated. Molecular docking experiments of the selected compound with representatives of class I (HDAC2 and HDAC8) and class II (HDAC4 and HDAC7) HDAC isoforms displayed potential isoform-selective HDAC inhibitors. Molecular docking data showed consistent results to the in vitro experiments with the highest potency against HDAC8. The docking studies suggested that the phenolic and carbonyl group can be favorably accommodated at the gorge region of the binding site. Furthermore, the phenolic groups also acted as major roles for antioxidant activities.

3D QSAR and docking studies of a series of histone deacetylase inhibitors

2013 ◽  
Vol 23 (5) ◽  
pp. 2229-2241 ◽  
Author(s):  
Xiaoguang Li ◽  
Yingjie Zhang ◽  
Lei Zhang ◽  
Yingying Xu ◽  
Wenfang Xu
Keyword(s):  
Histone Deacetylase ◽  
Histone Deacetylase Inhibitors ◽  
3D Qsar ◽  
Docking Studies

scholarly journals Design and synthesis of diazine-based panobinostat analogues for HDAC8 inhibition

2020 ◽  
Vol 16 ◽  
pp. 628-637 ◽  
Author(s):  
Sivaraman Balasubramaniam ◽  
Sajith Vijayan ◽  
Liam V Goldman ◽  
Xavier A May ◽  
Kyra Dodson ◽  
...  
Keyword(s):  
Histone Deacetylase ◽  
Histone Deacetylase Inhibitors ◽  
Computational Analysis ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Design Strategies ◽  
Design Synthesis ◽  
Therapeutic Applications ◽  
Future Design ◽  
Design And Synthesis

Guided by computational analysis, herein we report the design, synthesis and evaluation of four novel diazine-based histone deacetylase inhibitors (HDACis). The targets of interest (TOI) are analogues of panobinostat, one of the most potent and versatile HDACi reported. By simply replacing the phenyl core of panobinostat with that of a diazine derivative, docking studies against HDAC2 and HDAC8 revealed that the four analogues exhibit inhibition activities comparable to that of panobinostat. Multistep syntheses afforded the visualized targets TOI1, TOI2, TOI3-rev and TOI4 whose biological evaluation confirmed the strength of HDAC8 inhibition with TOI4 displaying the greatest efficacy at varying concentrations. The results of this study lay the foundation for future design strategies toward more potent HDACis for HDAC8 isozymes and further therapeutic applications for neuroblastoma.

Nickel nanoparticles: a highly efficient and retrievable catalyst for the solventless Friedlander annulation of quinolines and their in silico molecular docking studies as histone deacetylase inhibitors

RSC Advances ◽  
2015 ◽  
Vol 5 (57) ◽  
pp. 45599-45610 ◽  
Author(s):  
Gangadhara Angajala ◽  
Radhakrishnan Subashini
Keyword(s):  
Molecular Docking ◽  
Histone Deacetylase ◽  
Leaf Extract ◽  
Histone Deacetylase Inhibitors ◽  
Nickel Nanoparticles ◽  
Docking Studies ◽  
Aegle Marmelos ◽  
Highly Efficient ◽  
Aqueous Leaf Extract ◽  
In Silico Molecular Docking

Highly efficient, solvent-free protocol for the synthesis of polysubstituted quinolines via Friedlander annulation using nickel nanoparticles from Aegle Marmelos Correa aqueous leaf extract.

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