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QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-phenylimidazopyridines

In the present work, sixty substituted 2-Phenylimidazopyridines previously reported with potent anti-human African trypanosomiasis (HAT) activity were selected to build genetic algorithm (GA) based QSAR models to determine the structural features that have significant correlation with the activity....

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Main Authors: Masand, Vijay Hariram, El-Sayed, Nahed Nasser Eid, Mahajan, Devidas T., Mercader, Andrew G., Alafeefy, Ahmed Mahmoud, Shibi, Indira G.
Format: Article
Language:English
English
English
Published: Elsevier 2017
Subjects:
Q Science (General)
QD Chemistry
Online Access:http://irep.iium.edu.my/63003/1/63003_QSAR%20modeling%20for%20anti-human%20African.pdf
http://irep.iium.edu.my/63003/2/63003_QSAR%20modeling%20for%20anti-human%20African_SCOPUS.pdf
http://irep.iium.edu.my/63003/3/63003_QSAR%20modeling%20for%20anti-human%20African_WOS.pdf
http://irep.iium.edu.my/63003/
https://www.sciencedirect.com/science/article/abs/pii/S0022286016311681
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spelling my.iium.irep.630032019-07-12T04:07:56Z http://irep.iium.edu.my/63003/ QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-phenylimidazopyridines Masand, Vijay Hariram El-Sayed, Nahed Nasser Eid Mahajan, Devidas T. Mercader, Andrew G. Alafeefy, Ahmed Mahmoud Shibi, Indira G. Q Science (General) QD Chemistry In the present work, sixty substituted 2-Phenylimidazopyridines previously reported with potent anti-human African trypanosomiasis (HAT) activity were selected to build genetic algorithm (GA) based QSAR models to determine the structural features that have significant correlation with the activity. Multiple QSAR models were built using easily interpretable descriptors that are directly associated with the presence or the absence of a structural scaffold, or a specific atom. All the QSAR models have been thoroughly validated according to the OECD principles. All the QSAR models are statistically very robust (R2 = 0.80–0.87) with high external predictive ability (CCCex = 0.81–0.92). The QSAR analysis reveals that the HAT activity has good correlation with the presence of five membered rings in the molecule. Elsevier 2017-02-15 Article PeerReviewed application/pdf en http://irep.iium.edu.my/63003/1/63003_QSAR%20modeling%20for%20anti-human%20African.pdf application/pdf en http://irep.iium.edu.my/63003/2/63003_QSAR%20modeling%20for%20anti-human%20African_SCOPUS.pdf application/pdf en http://irep.iium.edu.my/63003/3/63003_QSAR%20modeling%20for%20anti-human%20African_WOS.pdf Masand, Vijay Hariram and El-Sayed, Nahed Nasser Eid and Mahajan, Devidas T. and Mercader, Andrew G. and Alafeefy, Ahmed Mahmoud and Shibi, Indira G. (2017) QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-phenylimidazopyridines. Journal of Molecular Structure, 1130. pp. 711-718. ISSN 0022-2860 https://www.sciencedirect.com/science/article/abs/pii/S0022286016311681 10.1016/j.molstruc.2016.11.012
institution Universiti Islam Antarabangsa Malaysia
building IIUM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider International Islamic University Malaysia
content_source IIUM Repository (IREP)
url_provider http://irep.iium.edu.my/
language English
English
English
topic Q Science (General)
QD Chemistry
spellingShingle Q Science (General)
QD Chemistry
Masand, Vijay Hariram
El-Sayed, Nahed Nasser Eid
Mahajan, Devidas T.
Mercader, Andrew G.
Alafeefy, Ahmed Mahmoud
Shibi, Indira G.
QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-phenylimidazopyridines
description In the present work, sixty substituted 2-Phenylimidazopyridines previously reported with potent anti-human African trypanosomiasis (HAT) activity were selected to build genetic algorithm (GA) based QSAR models to determine the structural features that have significant correlation with the activity. Multiple QSAR models were built using easily interpretable descriptors that are directly associated with the presence or the absence of a structural scaffold, or a specific atom. All the QSAR models have been thoroughly validated according to the OECD principles. All the QSAR models are statistically very robust (R2 = 0.80–0.87) with high external predictive ability (CCCex = 0.81–0.92). The QSAR analysis reveals that the HAT activity has good correlation with the presence of five membered rings in the molecule.
format Article
author Masand, Vijay Hariram
El-Sayed, Nahed Nasser Eid
Mahajan, Devidas T.
Mercader, Andrew G.
Alafeefy, Ahmed Mahmoud
Shibi, Indira G.
author_facet Masand, Vijay Hariram
El-Sayed, Nahed Nasser Eid
Mahajan, Devidas T.
Mercader, Andrew G.
Alafeefy, Ahmed Mahmoud
Shibi, Indira G.
author_sort Masand, Vijay Hariram
title QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-phenylimidazopyridines
title_short QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-phenylimidazopyridines
title_full QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-phenylimidazopyridines
title_fullStr QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-phenylimidazopyridines
title_full_unstemmed QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-phenylimidazopyridines
title_sort qsar modeling for anti-human african trypanosomiasis activity of substituted 2-phenylimidazopyridines
publisher Elsevier
publishDate 2017
url http://irep.iium.edu.my/63003/1/63003_QSAR%20modeling%20for%20anti-human%20African.pdf
http://irep.iium.edu.my/63003/2/63003_QSAR%20modeling%20for%20anti-human%20African_SCOPUS.pdf
http://irep.iium.edu.my/63003/3/63003_QSAR%20modeling%20for%20anti-human%20African_WOS.pdf
http://irep.iium.edu.my/63003/
https://www.sciencedirect.com/science/article/abs/pii/S0022286016311681
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score 13.211869

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