3D Pharmacophore Model for Insect Repellent Activity and Discovery of New Repellent Candidates

2005 ◽  
Vol 24 (5) ◽  
pp. 593-602 ◽  
Author(s):  
Apurba K. Bhattacharjee ◽  
Watanaporn Dheranetra ◽  
Daniel A. Nichols ◽  
Raj K. Gupta
Keyword(s):  
Pharmacophore Model ◽  
Repellent Activity ◽  
Insect Repellent ◽  
3D Pharmacophore

Design, synthesis and biological activity of 4′-[(benzimidazol-1-yl)methyl]biphenyl-2-sulphonamides as dual angiotensin II and endothelin A receptor antagonists

MedChemComm ◽  
2015 ◽  
Vol 6 (4) ◽  
pp. 715-718 ◽  
Author(s):  
Li-Ping Hao ◽  
Wei-Zhe Xue ◽  
Xiao-Feng Han ◽  
Xing He ◽  
Jun Zhang ◽  
...  
Keyword(s):  
Biological Activity ◽  
Angiotensin Ii ◽  
Model Simulation ◽  
Molecular Model ◽  
Pharmacophore Model ◽  
Receptor Antagonists ◽  
Design Synthesis ◽  
3D Pharmacophore ◽  
Endothelin A Receptor ◽  
Endothelin A

A series of novel 4′-[(benzimidazol-1-yl)methyl]biphenyl-2-sulphonamides was designed, and their molecular model simulation fitting to a new HipHop 3D pharmacophore model was examined.

An In Silico 3D Pharmacophore Model of Chalcones Useful in the Design of Novel Antimalarial Agents

2007 ◽  
Vol 3 (4) ◽  
pp. 317-326 ◽  
Author(s):  
A.K. Bhattacharjee ◽  
D.A. Nichols ◽  
L. Gerena ◽  
N. Roncal ◽  
C.E. Gutteridge
Keyword(s):  
In Silico ◽  
Pharmacophore Model ◽  
Antimalarial Agents ◽  
3D Pharmacophore

scholarly journals 3D-PHARMACOPHORE MODELLING OF OMEGA-3 DERIVATIVES WITH PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR GAMMA AS AN ANTI-OBESITY AGENT

2021 ◽  
pp. 167-170
Author(s):  
IDA MUSFIROH ◽  
GINNA MEGAWATI ◽  
DEWI MARHENI DIAH HERAWATI ◽  
AGUS RUSDIN
Keyword(s):  
Functional Groups ◽  
Complex Structure ◽  
Pharmacophore Model ◽  
Docosapentaenoic Acid ◽  
Peroxisome Proliferator ◽  
Omega 3 ◽  
Peroxisome Proliferator Activated Receptor ◽  
Pharmacophore Modelling ◽  
Ppar Γ ◽  
3D Pharmacophore

Objective: The aim of this work was to study the pharmacophore model of omega-3 derivatives with the PPAR-γ receptor using LigandScout 4.4.3 to investigate the important chemical interactions of complex structure. Methods: The methods consisted of structure preparation of nine chemical compounds derived from omega-3 fatty acids, database preparation, creating 3D Pharmacophore modelling, validation pharmacophore, and screening test compounds. Results: The result of the research showed that the omega-3 derivatives docosahexaenoic acid (DHA), when eicosapentaenoic acid (HPA), and docosapentaenoic acid (DPA) have the best pharmacophore fit values of 36.59; 36.56; and 36.56, respectively. According to the results of the pharmacophore study, the carbonyl and hydroxyl of the carboxylate functional groups become the active functional groups that exhibit hydrogen bonding interactions. While the alkyl chain (Ethyl and methyl groups) was the portion that can be modified to increase its activity. Conclusion: Omega-3 derivatives could be used as a lead drug for the powerful PPAR-γ receptor in the prevention and treatment of obesity.

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