2D and 3D-QSAR studies on antiproliferative thiazolidine analogs

2008 ◽  
Vol 108 (8) ◽  
pp. 1380-1390 ◽  
Author(s):  
Si Yan Liao ◽  
Li Qian ◽  
Jin Can Chen ◽  
Hai Liang Lu ◽  
Kang Cheng Zheng
Keyword(s):  
3D Qsar ◽  
Qsar Studies ◽  
2D And 3D

Synthesis, cytotoxic activity, and 2D- and 3D-QSAR studies of 19-carboxyl-modified novel isosteviol derivatives as potential anticancer agents

2017 ◽  
Vol 89 (6) ◽  
pp. 870-887 ◽  
Author(s):  
Cong-Jun Liu ◽  
Tao Zhang ◽  
Shu-Ling Yu ◽  
Xing-Jie Dai ◽  
Ya Wu ◽  
...  
Keyword(s):  
Cytotoxic Activity ◽  
Anticancer Agents ◽  
3D Qsar ◽  
Qsar Studies ◽  
2D And 3D

2D and 3D QSAR Studies on a Series of Antichagasic Fenarimol Derivatives

2017 ◽  
Vol 2 (1) ◽  
pp. 44-63
Author(s):  
Anacleto S. de Souza ◽  
Leonardo G. Ferreira ◽  
Adriano D. Andricopulo
Keyword(s):  
Neglected Tropical Diseases ◽  
Public Health Problem ◽  
Predictive Ability ◽  
3D Qsar ◽  
Structural Features ◽  
Field Analysis ◽  
Global Public Health ◽  
Qsar Studies ◽  
Qsar Models ◽  
2D And 3D

Chagas disease is one of the most important neglected tropical diseases. Endemic in Latin America, the disease is a global public health problem, affecting several countries in North America, Europe, Asia and Oceania. The disease affects around 8-10 million people worldwide and the limited treatments available present low efficacy and severe side effects, highlighting the urgent need for new therapeutic options. In this work, the authors developed QSAR models for a series of fenarimol derivatives exhibiting anti-T. cruzi activity. The models were constructed using the Hologram QSAR (HQSAR), Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) methods. The QSAR models presented substantial predictive ability for a series of test set compounds (HQSAR, r2pred = 0.66; CoMFA, r2pred = 0.82; and CoMSIA, r2pred = 0.76), and were valuable to identify key structural features related to the observed trypanocidal activity. The results reported herein are useful for the design of novel derivatives having improved antichagasic properties.

scholarly journals Development of modulators of multidrug resistance: A pharmacoinformatic approach

2004 ◽  
Vol 76 (5) ◽  
pp. 997-1005 ◽  
Author(s):  
G. F. Ecker ◽  
Peter Chiba
Keyword(s):  
Neural Networks ◽  
Multidrug Resistance ◽  
Molecular Basis ◽  
Tumor Therapy ◽  
3D Qsar ◽  
Drug Efflux ◽  
Qsar Studies ◽  
P Glycoprotein ◽  
Drug Efflux Pumps ◽  
2D And 3D

Inhibition of drug efflux pumps such as P-glycoprotein represents a versatile approach for overcoming multidrug resistance in tumor therapy. Although numerous compounds have been identified as being able to inhibit P-glycoprotein, only little is known on the molecular basis of the drug–protein interaction. This article gives an overview of the different pharmacoinformatic approaches we used to develop new propafenone-type modulators of P-glycoprotein. These include 2D-and 3D-QSAR studies, artificial neural networks, and photoaffinity labeling studies.

scholarly journals 2D and 3D QSAR Studies on a Series of Antichagasic Fenarimol Derivatives

2017 ◽  
pp. 956-977
Author(s):  
Anacleto S. de Souza ◽  
Leonardo G. Ferreira ◽  
Adriano D. Andricopulo
Keyword(s):  
Neglected Tropical Diseases ◽  
Public Health Problem ◽  
Predictive Ability ◽  
3D Qsar ◽  
Structural Features ◽  
Field Analysis ◽  
Global Public Health ◽  
Qsar Studies ◽  
Qsar Models ◽  
2D And 3D

Chagas disease is one of the most important neglected tropical diseases. Endemic in Latin America, the disease is a global public health problem, affecting several countries in North America, Europe, Asia and Oceania. The disease affects around 8-10 million people worldwide and the limited treatments available present low efficacy and severe side effects, highlighting the urgent need for new therapeutic options. In this work, the authors developed QSAR models for a series of fenarimol derivatives exhibiting anti-T. cruzi activity. The models were constructed using the Hologram QSAR (HQSAR), Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) methods. The QSAR models presented substantial predictive ability for a series of test set compounds (HQSAR, r2pred = 0.66; CoMFA, r2pred = 0.82; and CoMSIA, r2pred = 0.76), and were valuable to identify key structural features related to the observed trypanocidal activity. The results reported herein are useful for the design of novel derivatives having improved antichagasic properties.

scholarly journals 2D and 3D QSAR studies of the receptor binding affinity of progestins

2010 ◽  
Vol 21 (5) ◽  
pp. 872-881 ◽  
Author(s):  
Lea da Silva Veras ◽  
Masamoto Arakawa ◽  
Kimito Funatsu ◽  
Yuji Takahata
Keyword(s):  
Binding Affinity ◽  
Receptor Binding ◽  
3D Qsar ◽  
Qsar Studies ◽  
Receptor Binding Affinity ◽  
2D And 3D

Combination of 2D and 3D-QSAR studies on DAPY and DANA derivatives as potent HIV-1 NNRTIs

2022 ◽  
Vol 1249 ◽  
pp. 131603
Author(s):  
Xiao Ding ◽  
Dongwei Kang ◽  
Lin Sun ◽  
Peng Zhan ◽  
Xinyong Liu
Keyword(s):  
3D Qsar ◽  
Qsar Studies ◽  
2D And 3D ◽  
Hiv 1

scholarly journals 2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3,4b][1,4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein

2013 ◽  
Vol 27 (2) ◽  
pp. 161-171 ◽  
Author(s):  
Ishrat Jabeen ◽  
Penpun Wetwitayaklung ◽  
Peter Chiba ◽  
Manuel Pastor ◽  
Gerhard F. Ecker
Keyword(s):  
3D Qsar ◽  
Multidrug Transporter ◽  
Qsar Studies ◽  
P Glycoprotein ◽  
2D And 3D
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