Discovery and Structure−Activity Relationship of Oxalylarylaminobenzoic Acids as Inhibitors of Protein Tyrosine Phosphatase 1B

2003 ◽  
Vol 46 (11) ◽  
pp. 2093-2103 ◽  
Author(s):  
Gang Liu ◽  
Bruce G. Szczepankiewicz ◽  
Zhonghua Pei ◽  
David A. Janowick ◽  
Zhili Xin ◽  
...  
Keyword(s):  
Protein Tyrosine Phosphatase ◽  
Tyrosine Phosphatase ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Protein Tyrosine Phosphatase 1B ◽  
Protein Tyrosine ◽  
Structure Activity ◽  
Relationship Of

scholarly journals Quantative STRUCTURE Activity Relationship (QSAR) Study of a Series of Molecules Derived from 2,3-dihydro-1H- perimidine having Activity against Protein Tyrosine Phosphatase 1B

2021 ◽  
pp. 23-34
Author(s):  
Tuo Nanou Tiéba ◽  
Dembele Georges Stephane ◽  
Soro Doh ◽  
Konate Bibata ◽  
Kodjo Charles Guillaume ◽  
...  
Keyword(s):  
Protein Tyrosine Phosphatase ◽  
Tyrosine Phosphatase ◽  
External Validation ◽  
Structure Activity Relationship ◽  
Quantitative Model ◽  
Activity Relationship ◽  
Protein Tyrosine Phosphatase 1B ◽  
Qsar Study ◽  
Protein Tyrosine ◽  
Structure Activity

In order to study the Quantitative Structure Activity Relationship (QSAR) against protein tyrosine phosphatase 1B and descriptors, we used a series of fourteen (14) molecules derived from perimidine. The compounds were optimized at the computational level B3LYP / 6-31 G (d, p), to obtain the descriptors of the model. This study was performed using the Linear Multiple Regression (MLR) method. This tool allowed us to obtain a quantitative model from the descriptors that are, the overall softness (S), the energy of the lowest vacant (ELUMO), the bond length l (N-C1). This model has good statistical performance (R2 = 0.958; RMCE = 0.110; F = 43.870). In addition, the external validation test of Tropsha and the domain of applicability from the levers were verified.

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