In Silico (3D-QSAR) Designed, Study, Synthesis and Anti-tubercular Evaluation of Pyrazolo-Pyrimidine Derivatives | Bentham Science

Pratiksha Chhatbar; Kaushik Pambhar; Vijay Khedkar; Anamik Shah; Ranjan Khunt

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In Silico (3D-QSAR) Designed, Study, Synthesis and Anti-tubercular Evaluation of Pyrazolo-Pyrimidine Derivatives | Bentham Science

机译：在Silico（3D-QSAR）设计，研究，合成和抗结核评价吡唑氟吡啶胺衍生物| Bentham Science.

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A 3D-QSAR study based on CoMFA and CoMSIA was performed onthese pyrazole-pyrimidine derivatives to correlate their chemical structures with the observed activityagainst M. tuberculosis.Objectives: The current research aimed to synthesize and evaluateed pyrazole-pyrimidine basedantitubercular agents by an in vitro microbial study based on our previously reported 3D-QSAR.Methods: The designed molecules were synthesised via chalcone intermediate and cyclisation usingguanidine and urea. The molecules were then characterized by various spectroscopic methodslike IR, MASS, 1H-NMR, 13C-NMR and in vitro evaluation against M. tuberculosis H37Rv. Theywere further evaluated under anaerobic condition and their intracellular assay was studied. Thecompounds were further examined for cytotoxicity towards eukaryotic cells.Results: Compounds 3a, 3c and 3i were found to be the most effective against M. tuberculosisH37Rv, with IC50 of 16μM, 13μM and 15μM, respectively.Conclusion: The designed strategy, to enhance the antitubercular activity against M. tuberculosisH37Rv, was proved fruitful. On considering the overall data, the promising results would be usefulto design the next target with improved efficacy and potency of compounds for further medicinalimportance.

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来源
《Anti-infective agents》 |2020年第2期|共9页
作者
Pratiksha Chhatbar; Kaushik Pambhar; Vijay Khedkar; Anamik Shah; Ranjan Khunt;
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作者单位

Department of Chemistry Center of Excellence Saurashtra University;

Department of Chemistry Center of Excellence Saurashtra University;

Department of Pharmaceutical Chemistry Shri Vile Parle Kelvani Mandal’s Institute of Pharmacy;

Department of Chemistry Center of Excellence Saurashtra University;

Department of Chemistry Saurashtra University;

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原文格式 PDF
正文语种 eng
中图分类药学;
关键词
3D-QSAR; hybrid molecules; pyrazolo-pyrimidine; anti-tubercular agents; H37Rv; M. tuberculosis;

机译：3D-QSAR;杂交分子;吡唑氟胺;抗结核剂;H37RV;m。结核;

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In Silico (3D-QSAR) Designed, Study, Synthesis and Anti-tubercular Evaluation of Pyrazolo-Pyrimidine Derivatives | Bentham Science

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