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Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors

Akt2 is considered as a potential target for cancer therapy. In order to find novel Akt2 inhibitors which have different scaffolds, structure-based pharmacophore model and 3D-QSAR pharmacophore model were built and validated by different methods. Then, they were used for chemical databases virtual s...

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Detalles Bibliográficos
Autores principales: Fei, Jia, Zhou, Lu, Liu, Tao, Tang, Xiang-Yang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Ivyspring International Publisher 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3558715/
https://www.ncbi.nlm.nih.gov/pubmed/23372433
http://dx.doi.org/10.7150/ijms.5344
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author Fei, Jia
Zhou, Lu
Liu, Tao
Tang, Xiang-Yang
author_facet Fei, Jia
Zhou, Lu
Liu, Tao
Tang, Xiang-Yang
author_sort Fei, Jia
collection PubMed
description Akt2 is considered as a potential target for cancer therapy. In order to find novel Akt2 inhibitors which have different scaffolds, structure-based pharmacophore model and 3D-QSAR pharmacophore model were built and validated by different methods. Then, they were used for chemical databases virtual screening. The selected compounds were further analyzed and refined using drug-like filters and ADMET analysis. Finally, seven hits with different scaffolds were picked out for docking studies. These seven hits were predicted to have high inhibitory activity and good ADMET properties, they may act as novel leads for Akt2 inhibitors designing.
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spelling pubmed-35587152013-01-31 Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors Fei, Jia Zhou, Lu Liu, Tao Tang, Xiang-Yang Int J Med Sci Research Paper Akt2 is considered as a potential target for cancer therapy. In order to find novel Akt2 inhibitors which have different scaffolds, structure-based pharmacophore model and 3D-QSAR pharmacophore model were built and validated by different methods. Then, they were used for chemical databases virtual screening. The selected compounds were further analyzed and refined using drug-like filters and ADMET analysis. Finally, seven hits with different scaffolds were picked out for docking studies. These seven hits were predicted to have high inhibitory activity and good ADMET properties, they may act as novel leads for Akt2 inhibitors designing. Ivyspring International Publisher 2013-01-23 /pmc/articles/PMC3558715/ /pubmed/23372433 http://dx.doi.org/10.7150/ijms.5344 Text en © Ivyspring International Publisher. This is an open-access article distributed under the terms of the Creative Commons License (http://creativecommons.org/licenses/by-nc-nd/3.0/). Reproduction is permitted for personal, noncommercial use, provided that the article is in whole, unmodified, and properly cited.
spellingShingle Research Paper
Fei, Jia
Zhou, Lu
Liu, Tao
Tang, Xiang-Yang
Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors
title Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors
title_full Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors
title_fullStr Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors
title_full_unstemmed Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors
title_short Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors
title_sort pharmacophore modeling, virtual screening, and molecular docking studies for discovery of novel akt2 inhibitors
topic Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3558715/
https://www.ncbi.nlm.nih.gov/pubmed/23372433
http://dx.doi.org/10.7150/ijms.5344
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