دورية أكاديمية
Antichagasic evaluation, molecular docking and ADMET properties of the chalcone (2 E )-3-(2-fluorophenyl)-1-(2-hydroxy- 3,4,6-trimethoxyphenyl)prop-2-en-1-one against Trypanosoma cruzi.
| العنوان: | Antichagasic evaluation, molecular docking and ADMET properties of the chalcone (2 E )-3-(2-fluorophenyl)-1-(2-hydroxy- 3,4,6-trimethoxyphenyl)prop-2-en-1-one against Trypanosoma cruzi. |
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| المؤلفون: | Cavalcante CHL; Postgraduate Program in Biotechnology - PPGB-Renorbio, State University of Ceara, Fortaleza, CE, Brazil.; Federal Institute of Education and Technology of Ceara, Maracanau, CE, Brazil., Almeida-Neto FWQ; Center for Science and Technology, Postgraduate Program in Natural Sciences, State University of Ceará, Fortaleza, CE, Brazil., da Rocha MN; Center for Science and Technology, Postgraduate Program in Natural Sciences, State University of Ceará, Fortaleza, CE, Brazil., Bandeira PN; Center for Exact Sciences and Technology, State University of Vale do Acaraú, Sobral, CE, Brazil., de Menezes RRPPB; Department of Clinical and Toxicological Analysis, Federal University of Ceará, Fortaleza, CE, Brazil., Paula Magalhães E; Department of Clinical and Toxicological Analysis, Federal University of Ceará, Fortaleza, CE, Brazil., Sampaio TL; Department of Clinical and Toxicological Analysis, Federal University of Ceará, Fortaleza, CE, Brazil., Marinho ES; Department of Biological Chemistry, Regional University of Cariri, Crato, CE, Brazil., Marinho MM; Center for Exact Sciences and Technology, State University of Vale do Acaraú, Sobral, CE, Brazil., Maria Costa Martins A; Department of Clinical and Toxicological Analysis, Federal University of Ceará, Fortaleza, CE, Brazil., Dos Santos HS; Postgraduate Program in Biotechnology - PPGB-Renorbio, State University of Ceara, Fortaleza, CE, Brazil.; Center for Science and Technology, Postgraduate Program in Natural Sciences, State University of Ceará, Fortaleza, CE, Brazil.; Center for Exact Sciences and Technology, State University of Vale do Acaraú, Sobral, CE, Brazil. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Sep-Oct; Vol. 41 (15), pp. 7463-7479. Date of Electronic Publication: 2022 Sep 19. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: PubMed not MEDLINE; MEDLINE |
| أسماء مطبوعة: | Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983- |
| مستخلص: | Characterized as a neglected disease, Chagas disease is an infection that, in the current scenario, affects about 8 million people per year, with a higher incidence in underdeveloped countries, Chagas is responsible for physiological disabilities that result in impacts that are slightly reflected in world socioeconomic stability. Although treatments are based on drugs such as Benznidazole, the pathology lacks a continuous treatment method with low toxicological incidence. The present study estimates the anti-chagasic activity of the synthetic chalcone CPN2F based on the alignment between in vitro tests and structural classification in silico studies, molecular docking and ADMET studies. The in vitro tests showed a reduction in the protozoan metabolism in host cells (LLC-MK2). At the same time, the molecular docking models evaluate this growth inhibition through the synergistic effect associated with Benznida- zole against validated therapeutic target key stages (Cruzaine TcGAPDH and Trypanothione reductase) of the Trypanosoma cruzi development cycle. The in silico prediction results reveal an alignment between pharmacokinetic attributes, such as renal absorption and release, which allow the preparation of CPN2F as an antichagasic drug with a low incidence of organic toxicity.Communicated by Ramaswamy H. Sarma. |
| فهرسة مساهمة: | Keywords: Synthetic chalcone; T. cruzi; citotoxic activity; in silico study; molecular docking |
| تواريخ الأحداث: | Date Created: 20220919 Latest Revision: 20230809 |
| رمز التحديث: | 20240628 |
| DOI: | 10.1080/07391102.2022.2123394 |
| PMID: | 36120936 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 1538-0254 |
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| DOI: | 10.1080/07391102.2022.2123394 |