Structure-activity relationship studies of isoquinolinone type anticancer agent

2001 ◽  
Vol 24 (4) ◽  
pp. 276-280 ◽  
Author(s):  
Seung Hoon Cheon ◽  
Joon Suck Park ◽  
Joon Yeol Lee ◽  
You Na Lee ◽  
Hyo Yi ◽  
...  
Keyword(s):  
Anticancer Agent ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structure Activity

Searching for Potential HDAC2 Inhibitors: Structure-activity Relationship Studies on Indole-based Hydroxamic Acids as an Anticancer Agent

2020 ◽  
Vol 17 (7) ◽  
pp. 905-917
Author(s):  
Ekta Shirbhate ◽  
Divya ◽  
Preeti Patel ◽  
Vijay K. Patel ◽  
Ravichandran Veerasamy ◽  
...  
Keyword(s):  
Cancer Treatment ◽  
Histone Deacetylase ◽  
Anticancer Agent ◽  
3D Qsar ◽  
Integrated Approach ◽  
Structure Activity Relationship ◽  
Molecular Target ◽  
Activity Relationship ◽  
Structure Activity ◽  
Current Scenario

Aim: To predict the most potent indole based HDAC2 inhibitors from several scientific reports through the process of lead identification and SAR development. Background: The current scenario is observing Histone Deacetylase (HDAC) as an alluring molecular target for the designing and development of drugs for cancer treatment. Background: The current scenario is observing Histone Deacetylase (HDAC) as an alluring molecular target for the designing and development of drugs for cancer treatment. Objective: To identify the lead and establish structure-activity correlation among indole based hydroxamic acid to find out promising HDAC2 based anticancer agent. Methods: A dataset containing 59 molecules was analyzed using structure and ligand-based integrated approach comprising atom-based 3D-QSAR (Quantitative Structure-Activity Relationship) and pharmacophore study, e-pharmacophore mapping and molecular modeling methodologies. The finest model was prepared by amalgamating the properties of electronegativity, polarizability, Vander Waals forces and other conformational aspects. Results: The result of 3D QSAR analysis, performed for 4 PLS factor, provided the following statistical information: R2 = 0.9461, Q2 = 0.7342 and low standard of deviation SD = 0.1744 for hypothesis ADDDH.10 and R2 = 0.9444, Q2= 0.7858 and again low standard of deviation SD = 0.1795 for hypothesis DDHRR.12. The XP molecular docking showed intermolecular interactions of small molecules with amino acids such as GLY154, HIP145, PHE210, HIE183, internal H2O and Zn2+. Conclusion: The interpretation of data generated as a result of this investigation clearly hints about the better biological activity of test compounds as compared to SAHA. Hence, the outcome of these structure and ligand-based integrated studies could be employed for the design of novel arylindole derivatives as a potent HDAC inhibitor.

Benzimidazole Scaffold as Anticancer Agent: Synthetic Approaches and Structure-Activity Relationship

2017 ◽  
Vol 350 (6) ◽  
pp. e201700040 ◽  
Author(s):  
Neelima Shrivastava ◽  
Mohd. Javed Naim ◽  
Md. Jahangir Alam ◽  
Farah Nawaz ◽  
Shujauddin Ahmed ◽  
...  
Keyword(s):  
Anticancer Agent ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structure Activity ◽  
Synthetic Approaches

Structure-activity relationship of (-) mammea A/BB derivatives against Leishmania amazonensis

Planta Medica ◽  
2008 ◽  
Vol 74 (09) ◽  
Author(s):  
MA Brenzan ◽  
CV Nakamura ◽  
BPD Filho ◽  
T Ueda-Nakamura ◽  
MCM Young ◽  
...  
Keyword(s):  
Structure Activity Relationship ◽  
Leishmania Amazonensis ◽  
Activity Relationship ◽  
Structure Activity ◽  
Relationship Of
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