Combined molecular modelling and 3D-QSAR study for understanding the inhibition of NQO1 by heterocyclic quinone derivatives

2017 ◽  
Vol 91 (1) ◽  
pp. 29-38 ◽  
Author(s):  
Claudia López-Lira ◽  
Jans H. Alzate-Morales ◽  
Margot Paulino ◽  
Jaime Mella-Raipán ◽  
Cristian O. Salas ◽  
...  
Keyword(s):  
Molecular Modelling ◽  
3D Qsar ◽  
Qsar Study ◽  
Heterocyclic Quinone

The development of 3D-QSAR study and recursive partitioning of heterocyclic quinone derivatives with antifungal activity

2006 ◽  
Vol 14 (5) ◽  
pp. 1608-1617 ◽  
Author(s):  
Su-Young Choi ◽  
Jae Hong Shin ◽  
Chung Kyu Ryu ◽  
Ky-Youb Nam ◽  
Kyoung Tai No ◽  
...  
Keyword(s):  
Antifungal Activity ◽  
Recursive Partitioning ◽  
3D Qsar ◽  
Qsar Study ◽  
Heterocyclic Quinone

A 3D-QSAR Study on Betulinic Acid Derivatives as Anti-Tumor Agents and the Synthesis of Novel Derivatives for Modeling Validation

2017 ◽  
Vol 17 (4) ◽  
pp. 566-575 ◽  
Author(s):  
Weimin Ding ◽  
Sheng Zhang ◽  
Meixuan Zhu ◽  
Shaoming Wang ◽  
Tao Xu ◽  
...  
Keyword(s):  
Betulinic Acid ◽  
3D Qsar ◽  
Qsar Study

3D-QSAR Study on Apicidin Inhibit Histone Deacetylase

2010 ◽  
Vol 21 (12) ◽  
pp. 1596-1607 ◽  
Author(s):  
Hai-Feng Chen ◽  
Jiu-Hong Kang ◽  
Qiang Li ◽  
Bao-Shan Zeng ◽  
Xiao-Jun Yao ◽  
...  
Keyword(s):  
Histone Deacetylase ◽  
3D Qsar ◽  
Qsar Study

3D-QSAR study of adamantyl N-benzylbenzamides as melanogenesis inhibitors

2014 ◽  
Vol 24 (2) ◽  
pp. 667-673 ◽  
Author(s):  
Yong Deog Hong ◽  
Heung Soo Baek ◽  
Haelim Cho ◽  
Soo Mi Ahn ◽  
Ho Sik Rho ◽  
...  
Keyword(s):  
3D Qsar ◽  
Qsar Study

Docking and 3D QSAR study of thiourea analogs as potent inhibitors of influenza virus neuraminidase

2010 ◽  
Vol 16 (12) ◽  
pp. 1809-1818 ◽  
Author(s):  
Jiaying Sun ◽  
Shaoxi Cai ◽  
Hu Mei ◽  
Jian Li ◽  
Ning Yan ◽  
...  
Keyword(s):  
Influenza Virus ◽  
3D Qsar ◽  
Qsar Study ◽  
Influenza Virus Neuraminidase

Conformational Analysis and 3D QSAR Study on Novel Partial Agonists of 5-HT3Receptors

1996 ◽  
Vol 15 (5) ◽  
pp. 373-381 ◽  
Author(s):  
R. Bureau ◽  
J. C. Lancelot ◽  
H. Prunier ◽  
S. Rault
Keyword(s):  
Conformational Analysis ◽  
3D Qsar ◽  
Qsar Study ◽  
Partial Agonists

Elucidating structural basis of benzofuran pyrrolidine pyrazole derivatives for enhancing potency against both the InhA enzyme and intact M. tuberculosis cells: a combined MD simulations and 3D-QSAR study

RSC Advances ◽  
2015 ◽  
Vol 5 (65) ◽  
pp. 52926-52937 ◽  
Author(s):  
Pharit Kamsri ◽  
Auradee Punkvang ◽  
Supa Hannongbua ◽  
Patchreenart Saparpakorn ◽  
Pornpan Pungpo
Keyword(s):  
3D Qsar ◽  
Md Simulations ◽  
Structural Basis ◽  
Pyrazole Derivatives ◽  
Qsar Study ◽  
Structural Concept

The structural concept for enhancing both IC50 and MIC90 activities summarized from MD simulations and CoMSIA results.

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