Three-Dimensional Quantitative Structure–Activity Relationship Analysis for Human Pregnane X Receptor for the Prediction of CYP3A4 Induction in Human Hepatocytes: Structure-Based Comparative Molecular Field Analysis

2015 ◽  
Vol 104 (1) ◽  
pp. 223-232 ◽  
Author(s):  
Koichi Handa ◽  
Izumi Nakagome ◽  
Noriyuki Yamaotsu ◽  
Hiroaki Gouda ◽  
Shuichi Hirono
Keyword(s):  
Three Dimensional ◽  
Pregnane X Receptor ◽  
Quantitative Structure Activity Relationship ◽  
Human Hepatocytes ◽  
Field Analysis ◽  
Comparative Molecular Field Analysis ◽  
Quantitative Structure ◽  
Relationship Analysis ◽  
Structure Activity ◽  
Cyp3a4 Induction

scholarly journals QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS OF NOVEL PYRAZOLINE DERIVATIVES USING K NEAREST NEIGHBOUR MOLECULAR FIELD ANALYSIS METHOD

2017 ◽  
Vol 9 (12) ◽  
pp. 87
Author(s):  
Deepali M. Jagdale ◽  
Ramaa C. S.
Keyword(s):  
Three Dimensional ◽  
3D Qsar ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Field Analysis ◽  
Quantitative Structure ◽  
Relationship Analysis ◽  
Structure Activity ◽  
Novel Approach ◽  
Vlife Mds

Objective: Malonyl CoA decarboxylase (MCD) enzyme plays important role in fatty acid and glucose oxidation. Inhibition of MCD might turn to a novel approach to treat ischemia. The main objective of this research article was to develop a novel pharmacophore for enhanced activity.Methods: Three-dimensional quantitative structure-activity relationships (3D-QSAR) was performed for pyrazoline derivatives as MCD inhibitors using VLife MDS 4.6 software. The QSAR model was developed using the stepwise 3D-QSAR kNN-MFA method.Results: The statistical results generated from kNN-MFA method indicated the significance and requirements for better MCD inhibitory activity. The information rendered by 3D-QSAR model may render to better understanding and designing of novel MCD inhibitors.Conclusion: 3D-QSAR is an important tool in understanding the structural requirements for the design of novel and potent MCD inhibitors. It can be employed to design new drug discovery.

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