2013
DOI: 10.1016/j.jmgm.2013.03.001
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A3 adenosine receptor: Homology modeling and 3D-QSAR studies

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Cited by 28 publications
(18 citation statements)
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“…Virtual screeningr esultsw ere evaluated using the ROC-AUC values for 1, 5, 10, and 100 %o ft he screening database and calculating the enrichment factorsf or 1, 5, 10, and 100 %. A closer look at the ROC-AUC values for the four models (MY-SHAPE model,2 P54 pharmacophore model,3 VI8 pharmacophore model, and 4CI4 pharmacophore model)s hows that all modelsp erformw ellf or 1a nd 5%.T he three pharmacophore modelsr etrieve hit lists with ar elativelyl ow number of hits (5,14, and 26) compared with the results of the MYSHAPEm odel (61 hits).…”
Section: Pharmacophore Screeningmentioning
confidence: 99%
See 1 more Smart Citation
“…Virtual screeningr esultsw ere evaluated using the ROC-AUC values for 1, 5, 10, and 100 %o ft he screening database and calculating the enrichment factorsf or 1, 5, 10, and 100 %. A closer look at the ROC-AUC values for the four models (MY-SHAPE model,2 P54 pharmacophore model,3 VI8 pharmacophore model, and 4CI4 pharmacophore model)s hows that all modelsp erformw ellf or 1a nd 5%.T he three pharmacophore modelsr etrieve hit lists with ar elativelyl ow number of hits (5,14, and 26) compared with the results of the MYSHAPEm odel (61 hits).…”
Section: Pharmacophore Screeningmentioning
confidence: 99%
“…These methods can be used for the identification of binding sites, interaction patterns,a nd, most importantly,f or subsequentv irtuals creening campaignsi no rder to identify lead compoundsa ss tartingp oints for the development of novel drug candidates. [10][11][12][13][14][15][16][17][18][19][20][21] In their most basic form, both of these virtual screeninga pproaches process protein structures as rigid bodies, ignoring their dynamic behavior and taking only as ingle snapshot of the motion of the protein and ligand as the startingp oint for all furtheri nvestigation.T his frequentlya ffects the virtual screening outcome because the presence and/ora bsence of interactions between the ligand and the protein-information which is crucial for the identification of potential ligands-is very sensitive to the positiono f the atoms involved. One very general way to avoid dependence on as ingle set of coordinates is the use of molecular dynamics (MD)s imulations to generate multiple sets of coordinates.…”
Section: Introductionmentioning
confidence: 99%
“…CF101 was well tolerated and demonstrated clear evidence of efficacy in patients with moderate to severe plaque psoriasis (80). Adenosine receptors (AR) including A3AR, belong to the superfamily of gPCRs (81), which is one of the upstream activators of PI3K (11). Therefore, A3AR may activate the PI3K pathway and trigger the phosphorylation of Akt.…”
Section: Angiogenesismentioning
confidence: 99%
“…Moreover, by computer-assisted methods and homology modelling, we built a receptor structure model which was inserted in a double layer membrane. Molecular docking analysis allows identification of the binding pocket and description of the potential drug-receptor interactions [19,20].…”
Section: Introductionmentioning
confidence: 99%