Structure‐activity relationship studies of allosteric inhibitors of EYA2 tyrosine phosphatase

2021 ◽  
Author(s):  
Jothi Anantharajan ◽  
Nithya Baburajendran ◽  
Grace Lin ◽  
Yong Yao Loh ◽  
Weijun Xu ◽  
...  





Author(s):  
Tuo Nanou Tiéba ◽  
Dembele Georges Stephane ◽  
Soro Doh ◽  
Konate Bibata ◽  
Kodjo Charles Guillaume ◽  
...  

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.





2018 ◽  
Vol 111 ◽  
pp. 474-481 ◽  
Author(s):  
Carina Proença ◽  
Marisa Freitas ◽  
Daniela Ribeiro ◽  
Joana L.C. Sousa ◽  
Félix Carvalho ◽  
...  


Tetrahedron ◽  
2000 ◽  
Vol 56 (5) ◽  
pp. 741-752 ◽  
Author(s):  
Takumi Watanabe ◽  
Takayuki Suzuki ◽  
Yoji Umezawa ◽  
Tomio Takeuchi ◽  
Masami Otsuka ◽  
...  


2021 ◽  
Vol 41 ◽  
pp. 127996
Author(s):  
Ken Nunettsu Asaba ◽  
Yohei Adachi ◽  
Kazuyuki Tokumaru ◽  
Akira Watanabe ◽  
Yasufumi Goto ◽  
...  


Planta Medica ◽  
2008 ◽  
Vol 74 (09) ◽  
Author(s):  
MA Brenzan ◽  
CV Nakamura ◽  
BPD Filho ◽  
T Ueda-Nakamura ◽  
MCM Young ◽  
...  




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