Analyzing the interaction energy between dopaminergic agents and DRD2: is there any difference between risperidone (antagonist), aripiprazole (partial agonist) and pramipexole (agonist)?

Author(s):  
Guillermo Goode-Romero ◽  
Laura Dominguez ◽  
Rubicelia Vargas ◽  
Ilich A. Ibarra ◽  
Ana Martínez
2001 ◽  
Vol 120 (5) ◽  
pp. A643-A643
Author(s):  
P RUEEGG ◽  
C BALDAUF ◽  
S DINGEMANSE ◽  
M LEFKOWITZ ◽  
J MORGANROTH
Keyword(s):  

1995 ◽  
Author(s):  
James H. Woods ◽  
◽  
John W. Lewis ◽  
Gail Winger ◽  
Eduardo Butelman ◽  
...  
Keyword(s):  

2019 ◽  
Author(s):  
Prasanth Babu Ganta ◽  
Oliver Kühn ◽  
Ashour Ahmed

The phosphorus (P) immobilization and thus its availability for plants are mainly affected by the strong interaction of phosphates with soil components especially soil mineral surfaces. Related reactions have been studied extensively via sorption experiments especially by carrying out adsorption of ortho-phosphate onto Fe-oxide surfaces. But a molecular-level understanding for the P-binding mechanisms at the mineral-water interface is still lacking, especially for forest eco-systems. Therefore, the current contribution provides an investigation of the molecular binding mechanisms for two abundant phosphates in forest soils, inositol hexaphosphate (IHP) and glycerolphosphate (GP), at the diaspore mineral surface. Here a hybrid electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) based molecular dynamics simulation has been applied to explore the diaspore-IHP/GP-water interactions. The results provide evidence for the formation of different P-diaspore binding motifs involving monodentate (M) and bidentate (B) for GP and two (2M) as well as three (3M) monodentate for IHP. The interaction energy results indicated the abundance of the GP B motif compared to the M one. The IHP 3M motif has a higher total interaction energy compared to its 2M motif, but exhibits a lower interaction energy per bond. Compared to GP, IHP exhibited stronger interaction with the surface as well as with water. Water was found to play an important role in controlling these diaspore-IHP/GP-water interactions. The interfacial water molecules form moderately strong H-bonds (HBs) with GP and IHP as well as with the diaspore surface. For all the diaspore-IHP/GP-water complexes, the interaction of water with diaspore exceeds that with the studied phosphates. Furthermore, some water molecules form covalent bonds with diaspore Al atoms while others dissociate at the surface to protons and hydroxyl groups leading to proton transfer processes. Finally, the current results confirm previous experimental conclusions indicating the importance of the number of phosphate groups, HBs, and proton transfers in controlling the P-binding at soil mineral surfaces.


2018 ◽  
Vol 21 (2) ◽  
pp. 89-95
Author(s):  
Vili Nosa ◽  
Kotalo Leau ◽  
Natalie Walker

ABSTRACT Introduction: Pacific people in New Zealand have one of the highest rates of smoking.  Cytisine is a plant-based alkaloid that has proven efficacy, effectiveness and safety compared to a placebo and nicotine replacement therapy (NRT) for smoking cessation.  Cytisine, like varenicline, is a partial agonist of nicotinic acetylcholine receptors, and blocks the rewarding effects of nicotine. Cytisine is naturally found in some plants in the Pacific region, and so may appeal to Pacific smokers wanting to quit. This paper investigates the acceptability of cytisine as a smoking cessation product for Pacific smokers in New Zealand, using a qualitative study design. Methods: In December 2015, advertisements and snowball sampling was used to recruit four Pacific smokers and three Pacific smoking cessation specialists in Auckland, New Zealand. Semi-structured interviews where undertaken, whereby participants were asked about motivations to quit and their views on smoking cessation products, including cytisine (which is currently unavailable in New Zealand). Interviews were recorded and transcribed verbatim, with thematic analysis conducted manually. Findings: Pacific smokers reported wanting to quit for loved ones and family, but did not find currently available smoking cessation products effective. Almost all participants had not previously heard of cytisine, but many of the Pacific smokers were keen to try it. Participants identified with cytisine on a cultural basis (given its natural status), but noted that their use would be determined by the efficacy of the medicine, its cost, side-effects, and accessibility. They were particularly interested in cytisine being made available in liquid form, which could be added to a “smoothie” or drunk as a “traditional tea”.  Participants thought cytisine should be promoted in a culturally-appropriate way, with packaging and advertising designed to appeal to Pacific smokers. Conclusions: Cytisine is more acceptable to Pacific smokers than other smoking cessation products, because of their cultural practices of traditional medicine and the natural product status of cytisine.


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