Synthesis and Docking Studies of the NovelN-(2,2-Di(1H-pyrrol-2-yl)ethyl)adamantane-1-carboxamide, a Potential 11β-HSD1 Inhibitor

Gallardo-Alfonzo, Salvador; Ocampo-Néstor, Ana L; Contreras-Celedón, Claudia; Chacón-Garcı́a, Luis

doi:10.1155/2014/294246

Cited by 3 publications

(1 citation statement)

References 21 publications

(22 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Thus two different templates were generated, and formatted into .gpf and .dlg files, and then all of the ligands prepared for docking were obtained using the Raccon tool from Autodock Tools. The conditions for the docking calculations were in general 100 runs, a population size of 150, a total of 1000000 generations, a default value of 0.8 for the crossover rate, a mutant rate of 0.2, and 100 individuals in each run [24].…”

Section: Docking Experimentsmentioning

confidence: 99%

Docking studies of 1,5-disubtituted tetrazoles analogs of the anticancer drug imatinib as probable inhibitors of the ABL kinase and the T315I mutant kinase

Cortés-García

Suárez-Castro

Gamez-Montaño

et al. 2017

Proceedings of the 21st International Electronic Conference on Synthetic Organic Chemistry

View full text Add to dashboard Cite

Abstract:A docking studies of a set of several 1,5-disubstituted tetrazoles (1,5-DS-T) compounds to find potential inhibitors of the Abelson tyrosine-protein kinase (ABL kinase) and the mutated ABL kinase T315I were conducted by using Lamarckian genetic algorithms as search algorithms in Autodock4. Bayesian calculations were performed, and specificity (Sp) and sensitivity (Se) values as well as positive predicted values (PPVs) and negative predicted values (NPVs) were calculated using a set of 99 active ligands and 385 decoys for ABL kinase from the DUD database. RMSD values were calculated between the X-ray crystallographically determined coordinates of the ligands in the complexes of ligand with the ABL kinase and with T315I ABL kinase resistant to imatinib. The predicted results showed the importance of the interactions of the protein with halogens present in some of these 1,5-DS-T ligands. In conclusion, the results suggest that eight novel 1,5-DS-T compounds were identified to be effective inhibitors of ABL kinase.

show abstract

Section: Docking Experimentsmentioning

confidence: 99%

Docking studies of 1,5-disubtituted tetrazoles analogs of the anticancer drug imatinib as probable inhibitors of the ABL kinase and the T315I mutant kinase

Cortés-García

Suárez-Castro

Gamez-Montaño

et al. 2017

Proceedings of the 21st International Electronic Conference on Synthetic Organic Chemistry

View full text Add to dashboard Cite

show abstract

Molecular docking and pharmacophoric modelling of 1,5-disubstituted tetrazoles as inhibitors of two proteins present in cancer, the ABL and the mutated T315I kinase

Díaz-Cervantes

Cortés-García

Chacón-Garcı́a

2020

In Silico Pharmacol.

View full text Add to dashboard Cite

Crystal structure, antioxidant evaluation, theoretical investigation: DFT, docking, and ADMET properties evaluation of 1-[(E)-2-(2-fluorophenyl) diazan-1-ylidene] naphthalen-2(1H)-one

Akkache,

Hamdouni,

Kellou

et al. 2024

Journal of Molecular Structure

View full text Add to dashboard Cite

Synthesis and Docking Studies of the NovelN-(2,2-Di(1H-pyrrol-2-yl)ethyl)adamantane-1-carboxamide, a Potential 11β-HSD1 Inhibitor

Abstract: The synthesis of the novel 1-adamantyl-(N-meso-dipyrrolylmethylene)-carboxamide is described, providing a three-step, two-pot reaction. Docking studies with 11β-HSD1 revealed favorable binding interactions with the enzyme.

Cited by 3 publications

References 21 publications

<strong>Docking studies of 1,5-disubtituted tetrazoles analogs of the anticancer drug imatinib as probable inhibitors of the ABL kinase and the T315I mutant kinase </strong>

<strong>Docking studies of 1,5-disubtituted tetrazoles analogs of the anticancer drug imatinib as probable inhibitors of the ABL kinase and the T315I mutant kinase </strong>

Molecular docking and pharmacophoric modelling of 1,5-disubstituted tetrazoles as inhibitors of two proteins present in cancer, the ABL and the mutated T315I kinase

Crystal structure, antioxidant evaluation, theoretical investigation: DFT, docking, and ADMET properties evaluation of 1-[(E)-2-(2-fluorophenyl) diazan-1-ylidene] naphthalen-2(1H)-one

Contact Info

Product

Resources

About