Abstract:
:Human African trypanosomiasis (HAT) is prevalent in African countries, covering 37 countries, mostly sub-Saharan. A limited number of drugs are available to cure this neglected disease. In the present work, quantitative structure-activity (toxicity) relationships (QSA(T)R) analysis has been performed for a dataset of 54 6-arylpyrazine-2-carboxamides as Trypanosoma brucei inhibitors to identify the important structural features required for future optimization of lead candidates. The QSA(T)R models satisfy OECD guidelines and have high statistical robustness. The QSA(T)R models are based on easily interpretable molecular descriptors. The QSA(T)R models indicate that Trypanosoma brucei inhibitory activity of 6-arylpyrazine-2-carboxamides has correlation with the presence of N-sec-butylformamide and substituted benzene. The results could be beneficial for further optimization of 6-arylpyrazine-2-carboxamides as Trypanosoma brucei inhibitors. Some potential candidate molecules have been proposed.
journal_name
SAR QSAR Environ Resjournal_title
SAR and QSAR in environmental researchauthors
Masand VH,El-Sayed NN,Mahajan DT,Rastija Vdoi
10.1080/1062936X.2017.1292407subject
Has Abstractpub_date
2017-02-01 00:00:00pages
165-177issue
2eissn
1062-936Xissn
1029-046Xjournal_volume
28pub_type
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