scholarly journals Design and Synthesis of a Novel PLK1 Inhibitor Scaffold Using a Hybridized 3D-QSAR Model

2021 ◽  
Vol 22 (8) ◽  
pp. 3865
Author(s):  
Youri Oh ◽  
Hoyong Jung ◽  
Hyejin Kim ◽  
Jihyun Baek ◽  
Joonhong Jun ◽  
...  
Keyword(s):  
Cell Cycle ◽  
Cell Cycle Progression ◽  
3D Qsar ◽  
Qsar Model ◽  
Cycle Progression ◽  
Qsar Studies ◽  
Design And Synthesis ◽  
Qsar Models ◽  
Inhibitory Activities ◽  
Anticancer Drug Resistance

Polo-like kinase 1 (PLK1) plays an important role in cell cycle progression and proliferation in cancer cells. PLK1 also contributes to anticancer drug resistance and is a valuable target in anticancer therapeutics. To identify additional effective PLK1 inhibitors, we performed QSAR studies of two series of known PLK1 inhibitors and proposed a new structure based on a hybridized 3D-QSAR model. Given the hybridized 3D-QSAR models, we designed and synthesized 4-benzyloxy-1-(2-arylaminopyridin-4-yl)-1H-pyrazole-3-carboxamides, and we inspected its inhibitory activities to identify novel PLK1 inhibitors with decent potency and selectivity.

Molecular Docking and 3D-QSAR Studies of 4-Phenylpiperidine Derivatives as μ-Opioid Agonists

2011 ◽  
Vol 361-363 ◽  
pp. 263-267 ◽  
Author(s):  
Ming Liu ◽  
Wen Xiang Hu ◽  
Xiao Li Liu
Keyword(s):  
Electrostatic Interactions ◽  
Biological Activities ◽  
3D Qsar ◽  
Qsar Model ◽  
Field Analysis ◽  
Qsar Studies ◽  
Chemical Structures ◽  
Opioid Agonists ◽  
Qsar Models ◽  
Leave One Out

A predictive 3D-QSAR model which correlates the biological activities with the chemical structures of a series of 4-phenylpiperidine derivatives as μ opioid agonists was developed by means of comparative molecular field analysis (CoMFA). The stabilities of the 3D-QSAR models were verified by the leave-one-out cross-validation method. Moreover, the predictive capabilities of the models were validated by an external test set. Best predictions were obtained with CoMFA standard model(q2=0.504, N=6, r2=0.968) which revealed how steric and electrostatic interactions contribute to agonists bioactivities, and provided us with important information to understand the interaction of agonists and μ opioid receptor .

1955-P: GLP-1R Activation Attenuates Prostate Cancer Growth via Inhibiting Cell Cycle Progression

Diabetes ◽  
2019 ◽  
Vol 68 (Supplement 1) ◽  
pp. 1955-P
Author(s):  
TORU SHIGEOKA ◽  
TAKASHI NOMIYAMA ◽  
TAKAKO KAWANAMI ◽  
YURIKO HAMAGUCHI ◽  
TOMOKO TANAKA ◽  
...  
Keyword(s):  
Prostate Cancer ◽  
Cell Cycle ◽  
Cell Cycle Progression ◽  
Cancer Growth ◽  
Cycle Progression
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