scholarly journals Pharmacophore Modeling of Nilotinib as an Inhibitor of ATP-Binding Cassette Drug Transporters and BCR-ABL Kinase Using a Three-Dimensional Quantitative Structure–Activity Relationship Approach

2014 ◽  
Vol 11 (7) ◽  
pp. 2313-2322 ◽  
Author(s):  
Suneet Shukla ◽  
Abdul Kouanda ◽  
Latoya Silverton ◽  
Tanaji T. Talele ◽  
Suresh V. Ambudkar
Keyword(s):  
Drug Transporters ◽  
Three Dimensional ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Pharmacophore Modeling ◽  
Activity Relationship ◽  
Atp Binding ◽  
Quantitative Structure ◽  
Abl Kinase ◽  
Structure Activity

Three Dimensional Quantitative Structure Activity Relationship and Pharmacophore Modeling of Tacrine Derivatives as Acetylcholinesterase Inhibitors in Alzheimer's Treatment

2020 ◽  
Vol 16 (2) ◽  
pp. 155-168
Author(s):  
Fatemeh Ansari ◽  
Jahan B. Ghasemi ◽  
Ali Niazi
Keyword(s):  
Three Dimensional ◽  
Acetylcholinesterase Inhibitors ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Pharmacophore Modeling ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Statistical Parameters ◽  
Data Set ◽  
Structure Activity

Background: Three dimensional quantitative structure activity relationship and pharmacophore modeling are studied for tacrine derivatives as acetylcholinesterase inhibitors. Methods: The three dimensional quantitative structure–activity relationship and pharmacophore methods were used to model the 68 derivatives of tacrine as human acetylcholinesterase inhibitors. The effect of the docked conformer of each molecule in the enzyme cavity was investigated on the predictive ability and statistical quality of the produced models. Results: The whole data set was divided into two training and test sets using hierarchical clustering method. 3D-QSAR model, based on the comparative molecular field analysis has good statistical parameters as indicated by q2 =0.613, r2 =0.876, and r2pred =0.75. In the case of comparative molecular similarity index analysis, q2, r2 and r2pred values were 0.807, 0.96, and 0.865 respectively. The statistical parameters of the models proved that the inhibition data are well fitted and they have satisfactory predictive abilities. Conclusion : The results from this study illustrate the reliability of using techniques in exploring the likely bonded conformations of the ligands in the active site of the protein target and improve the understanding over the structural and chemical features of AChE.

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