Designing Potential Antitrypanosomal Thiazol-2-ethylamines through Predictive Regression Based and Classification Based QSAR Analyses
Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.org..
BACKGROUND: Thiazol-2-ethylamine is recently reported to be an interesting scaffold having antitrypansomal activity for the treatment of sleeping sickness.
METHODS: Statistically significant, robust and validated regression-based QSAR models are constructed for a series of antitrypansomal thiazol-2-ethylamines. Moreover, classification-based QSAR analyses (linear discriminant analysis and Bayesian classification modelling) are also performed to identify the important structural features controlling antitrypanosomal activity.
RESULTS: Molecular fingerprints such as N-piperidinyl and 2-fluorophenyl functions may be responsible for higher antitrypanosomal activity whereas compounds with chlorophenyl moiety and compounds with unsaturated nitrogen atom possess poor activity. These results are supported by the regression-based QSAR model as well as the SAR observations.
CONCLUSION: Finally, fifteen new compounds bearing thiazol-2-ethylamine scaffold are designed and predicted along with their drug-likeness properties. Therefore, this study may provide important structural aspects of designing new antitrypansomal agents with higher activity.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2017 |
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| Erschienen: |
2017 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:14 |
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| Enthalten in: |
Current drug discovery technologies - 14(2017), 1 vom: 18., Seite 39-52 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Amin, Sk Abdul [VerfasserIn] |
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| Links: |
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| Themen: |
Antiprotozoal Agents |
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| Anmerkungen: |
Date Completed 01.04.2019 Date Revised 01.04.2019 published: Print Citation Status MEDLINE |
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| doi: |
10.2174/1570163813666161117144137 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM266272576 |
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| 500 | |a Date Revised 01.04.2019 | ||
| 500 | |a published: Print | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.org. | ||
| 520 | |a BACKGROUND: Thiazol-2-ethylamine is recently reported to be an interesting scaffold having antitrypansomal activity for the treatment of sleeping sickness | ||
| 520 | |a METHODS: Statistically significant, robust and validated regression-based QSAR models are constructed for a series of antitrypansomal thiazol-2-ethylamines. Moreover, classification-based QSAR analyses (linear discriminant analysis and Bayesian classification modelling) are also performed to identify the important structural features controlling antitrypanosomal activity | ||
| 520 | |a RESULTS: Molecular fingerprints such as N-piperidinyl and 2-fluorophenyl functions may be responsible for higher antitrypanosomal activity whereas compounds with chlorophenyl moiety and compounds with unsaturated nitrogen atom possess poor activity. These results are supported by the regression-based QSAR model as well as the SAR observations | ||
| 520 | |a CONCLUSION: Finally, fifteen new compounds bearing thiazol-2-ethylamine scaffold are designed and predicted along with their drug-likeness properties. Therefore, this study may provide important structural aspects of designing new antitrypansomal agents with higher activity | ||
| 650 | 4 | |a Journal Article | |
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| 650 | 4 | |a Bayesian modeling | |
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| 650 | 4 | |a Thiazol-2-ethylamines | |
| 650 | 4 | |a antitrypansomal agent | |
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| 650 | 7 | |a Ethylamines |2 NLM | |
| 650 | 7 | |a Trypanocidal Agents |2 NLM | |
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