A combined molecular docking and charge density analysis is a new approach for medicinal research to understand drug–receptor interaction: Curcumin–AChE model

2015 ◽  
Vol 225 ◽  
pp. 21-31 ◽  
Author(s):  
A. Renuga Parameswari ◽  
G. Rajalakshmi ◽  
P. Kumaradhas
Keyword(s):  
Molecular Docking ◽  
Charge Density ◽  
Receptor Interaction ◽  
New Approach ◽  
Density Analysis ◽  
Drug Receptor ◽  
Drug Receptor Interaction

IKK-β inhibitors: An analysis of drug–receptor interaction by using Molecular Docking and Pharmacophore 3D-QSAR approaches

2010 ◽  
Vol 29 (1) ◽  
pp. 72-81 ◽  
Author(s):  
Antonino Lauria ◽  
Mario Ippolito ◽  
Marco Fazzari ◽  
Marco Tutone ◽  
Francesco Di Blasi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
3D Qsar ◽  
Receptor Interaction ◽  
Drug Receptor ◽  
Drug Receptor Interaction

Docking studies of 3,5-disubstituted thiazolidinedione chalcones as PPAR-? agonist

2016 ◽  
Vol 3 (3) ◽  
pp. 1
Author(s):  
Fajeelath Fathima ◽  
Abitha Haridas ◽  
Baskar Lakshmanan
Keyword(s):  
Molecular Docking ◽  
Binding Free Energy ◽  
Docking Studies ◽  
Antidiabetic Activity ◽  
Receptor Interaction ◽  
Standard Drug ◽  
Modern Drug ◽  
Drug Designing ◽  
Drug Receptor ◽  
Drug Receptor Interaction

PPARs play crucial role in the regulation of cellular differentiation, development and metabolism of carbohydrates, lipids and proteins in human, of which PPAR- ? has pivotal role in glucose homeostasis. In modern drug designing, molecular docking is routinely used for understanding drug receptor interaction. In the present study molecular docking were performed on a diverse set of 3,5-disubstituted thiazolidinedione chalcone derivatives that demonstrate antidiabetic activity by stimulating PPAR- ?. Among the designed analogues, e3, a3, b3 and c3 showed significant binding free energy of -12.29, -12.04, -11.53 and -11.45 kcal/mol with predicted inhibitory constant values of 987.38 pM, 1.5, 3.53 and 4.04 nM respectively and all the selected compounds were compared with standard drug Rosiglitazone.

scholarly journals Computer-Controlled Muscle Paralysis with Atracurium in the Sheep

1986 ◽  
Vol 14 (1) ◽  
pp. 7-11 ◽  
Author(s):  
D. G. Lampard ◽  
W. A. Brown ◽  
N. M. Cass ◽  
K. C. Ng
Keyword(s):  
Infusion Rate ◽  
Recovery Time ◽  
Neuromuscular Transmission ◽  
Receptor Interaction ◽  
Muscle Paralysis ◽  
Observed Behaviour ◽  
Integrated Electromyogram ◽  
Computer Controlled ◽  
Drug Receptor ◽  
Drug Receptor Interaction

Paralysis was maintained in sheep by computer-controlled infusion of atracurium, using the integrated electromyogram as a measure of neuromuscular transmission. A number of experiments were conducted to ascertain the average infusion rate required to achieve a given level of paralysis for one hour. Each experiment yielded a point on a plot of paralysis versus infusion rate. A dose-response curve based upon a simple model of drug receptor interaction at the neuromuscular junction was fitted to the experimental points by least squares and is able to provide a useful explanation of clinically observed behaviour. The recovery time was also measured in each experiment and plotted against both prior level of paralysis and prior average infusion rate.

Comparative analysis of interactions between the hydropyridine dicarboxylate derivatives and different proteins by molecular docking and charge density analysis

2016 ◽  
Vol 15 (06) ◽  
pp. 1650050
Author(s):  
Yanjiao Qi ◽  
Yaming Zhao ◽  
Xiaoe Wang ◽  
Huining Lu ◽  
Nengzhi Jin
Keyword(s):  
Molecular Docking ◽  
Charge Density ◽  
Molecular Orbital ◽  
Drug Target ◽  
Active Sites ◽  
Drug Transport ◽  
Transport Protein ◽  
Target Protein ◽  
Frontier Molecular Orbital ◽  
Density Analysis

Molecular docking and charge density analysis were carried out to understand the geometry, charge density distribution and electrostatic properties of one of newly synthesized 4-substituted-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates (PDE), which is regarded as the best [Formula: see text]-Glucosidase inhibitor among the hydropyridine dicarboxylate derivatives. The different bonding models of the PDE molecule in the active sites of proteins Human serum albumin (HSA) and Saccharomyces cerevisiae [Formula: see text]-glucosidase (SAG) are firstly compared, which is important to understand the different intermolecular interactions between drug-transport protein and drug-target protein. The deformation density maps suggest that the electron densities of the PDE molecule are redistributed when it presents in the active sites. When the molecule presents in the active site of the SAG, it is evident to find that the negative region does not appear at the vicinity of the oxygen atoms on one of the carboxylic acid dimethyl ester group. Frontier molecular orbital density distributions for the PDE molecule are similar in all forms. The highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) energy gaps in the active sites are higher than that of the molecule in pure solution phase. It is generally noticed that all of the orientations of the dipole moment vectors are reoriented in both active sites. These fine details at electronic level allow to better understand the exact drug-transport protein and drug-target protein interactions.

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