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Exploration of anticancer potential of hydroxamate derivatives as selective HDAC8 inhibitors using integrated structure and ligand based molecular modeling approach<br />

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Title Statement Exploration of anticancer potential of hydroxamate derivatives as selective HDAC8 inhibitors using integrated structure and ligand based molecular modeling approach<br />
 
Added Entry - Uncontrolled Name Rajak, Harish ; Medicinal Chemistry Research Laboratory, Institute of Pharmaceutical Sciences, Guru Ghasidas University, Bilaspur 495 009, India
Shirbhate, Ekta ; Medicinal Chemistry Research Laboratory, Institute of Pharmaceutical Sciences, Guru Ghasidas University, Bilaspur 495 009, India
Patel, Preeti ; Medicinal Chemistry Research Laboratory, Institute of Pharmaceutical Sciences, Guru Ghasidas University, Bilaspur 495 009, India
Patel, Vijay K; Medicinal Chemistry Research Laboratory, Institute of Pharmaceutical Sciences, Guru Ghasidas University, Bilaspur 495 009, India
a, Divya ; Medicinal Chemistry Research Laboratory, Institute of Pharmaceutical Sciences, Guru Ghasidas University, Bilaspur 495 009, India
Veerasamy, Ravichandran ; Faculty of Pharmacy, AIMST University, Semeling, 08100 Bedong, Kedah Darul Aman, Malaysia
SERB, New Delhi, ICMR, New Delhi
 
Uncontrolled Index Term Structure-activity relationship; molecular docking; pharmacophore; 3D-QSAR; HDAC inhibitors
 
Summary, etc. <p>Recently, histone deacetylase inhibitors are evolving as an exhilarating new class of promising antitumor agents for the treatment of multiple malignancies. It may play a pivotal role as a therapeutic target for challenging the globally wide spread disease, cancer. At the same time, the prediction of biological activity of novel compounds, which was once a major challenge in drug design, is also pacing up its speed. This computational study has been performed in Schrodinger suite packages such as sitemap generation, grid formation, Glide for docking, Quikprop for ADME analysis, e-pharmacophore post docking script and Phase for 3D QSAR models designing, that all are available in Maestro version 9.3. Docking not only helps in predicting the preferred orientation of ligand with its target receptor, but also the binding affinity between the ligand and receptor. The application of Phase and e-pharmacophore script predicts some computational models of the provided ligands using 3D QSAR method. This decreases the cost and time of biological experiments. Glide XP reveals that compound <strong>21</strong> with the highest score value as the best compound from the dataset. Also, it shows good R<sup>2</sup>=0.9834, <br /> Q<sup>2</sup>= 0.7753, stability = 0.5407 and low standard of deviation SD=0.1085 for hypothesis ADDRR.1601, for the PLS factor 5. The outcome of these studies suggests compound <strong>21</strong> as a potential drug molecule for HDAC targets.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section B (IJC-B)
2021-01-20 16:29:04
 
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http://op.niscair.res.in/index.php/IJCB/article/view/31340
 
Data Source Entry Indian Journal of Chemistry -Section B (IJC-B); ##issue.vol## 60, ##issue.no## 01 (2021): Indian Journal of Chemistry Section - B (IJCB)
 
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