First molecular modeling report on novel arylpyrimidine kynurenine monooxygenase inhibitors through multi-QSAR analysis against Huntington's disease : A proposal to chemists!
Copyright © 2016 Elsevier Ltd. All rights reserved..
Huntington's disease (HD) is caused by mutation of huntingtin protein (mHtt) leading to neuronal cell death. The mHtt induced toxicity can be rescued by inhibiting the kynurenine monooxygenase (KMO) enzyme. Therefore, KMO is a promising drug target to address the neurodegenerative disorders such as Huntington's diseases. Fiftysix arylpyrimidine KMO inhibitors are structurally explored through regression and classification based multi-QSAR modeling, pharmacophore mapping and molecular docking approaches. Moreover, ten new compounds are proposed and validated through the modeling that may be effective in accelerating Huntington's disease drug discovery efforts.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2016 |
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| Erschienen: |
2016 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:26 |
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| Enthalten in: |
Bioorganic & medicinal chemistry letters - 26(2016), 23 vom: 01. Dez., Seite 5712-5718 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Amin, Sk Abdul [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 27.06.2017 Date Revised 10.12.2019 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1016/j.bmcl.2016.10.058 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM26614120X |
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| 520 | |a Copyright © 2016 Elsevier Ltd. All rights reserved. | ||
| 520 | |a Huntington's disease (HD) is caused by mutation of huntingtin protein (mHtt) leading to neuronal cell death. The mHtt induced toxicity can be rescued by inhibiting the kynurenine monooxygenase (KMO) enzyme. Therefore, KMO is a promising drug target to address the neurodegenerative disorders such as Huntington's diseases. Fiftysix arylpyrimidine KMO inhibitors are structurally explored through regression and classification based multi-QSAR modeling, pharmacophore mapping and molecular docking approaches. Moreover, ten new compounds are proposed and validated through the modeling that may be effective in accelerating Huntington's disease drug discovery efforts | ||
| 650 | 4 | |a Journal Article | |
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| 650 | 4 | |a Huntington’s disease | |
| 650 | 4 | |a Kynurenine monooxygenase | |
| 650 | 4 | |a Linear discriminant analysis | |
| 650 | 4 | |a Molecular docking | |
| 650 | 4 | |a Pharmacophore mapping | |
| 650 | 4 | |a Support vector machine | |
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| 700 | 1 | |a Adhikari, Nilanjan |e verfasserin |4 aut | |
| 700 | 1 | |a Jha, Tarun |e verfasserin |4 aut | |
| 700 | 1 | |a Gayen, Shovanlal |e verfasserin |4 aut | |
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