دورية أكاديمية
Application of bioisosterism in design of the semicarbazone derivatives as cruzain inhibitors: a theoretical and experimental study.
| العنوان: | Application of bioisosterism in design of the semicarbazone derivatives as cruzain inhibitors: a theoretical and experimental study. |
|---|---|
| المؤلفون: | Vital DG; a Department of Pharmacy , University of Sao Paulo , Sao Paulo , Brazil., Damasceno FS; b Laboratory of Biochemistry of Tryps - LaBTryps - Department of Parasitology, Institute of Biomedical Sciences , University of Sao Paulo , Sao Paulo , Brazil., Rapado LN; b Laboratory of Biochemistry of Tryps - LaBTryps - Department of Parasitology, Institute of Biomedical Sciences , University of Sao Paulo , Sao Paulo , Brazil., Silber AM; b Laboratory of Biochemistry of Tryps - LaBTryps - Department of Parasitology, Institute of Biomedical Sciences , University of Sao Paulo , Sao Paulo , Brazil., Vilella FS; c Department of Biochemistry and Immunology , University of Minas Gerais , Belo Horizonte , Minas Gerais , Brazil., Ferreira RS; c Department of Biochemistry and Immunology , University of Minas Gerais , Belo Horizonte , Minas Gerais , Brazil., Maltarollo VG; a Department of Pharmacy , University of Sao Paulo , Sao Paulo , Brazil., Trossini GH; a Department of Pharmacy , University of Sao Paulo , Sao Paulo , Brazil. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2017 May; Vol. 35 (6), pp. 1244-1259. Date of Electronic Publication: 2016 Jul 28. |
| 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: MEDLINE |
| أسماء مطبوعة: | Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983- |
| مواضيع طبية MeSH: | Drug Design*, Cysteine Endopeptidases/*chemistry , Protozoan Proteins/*chemistry , Semicarbazones/*chemistry , Trypanocidal Agents/*chemistry, Animals ; Binding Sites ; CHO Cells ; Catalytic Domain ; Cell Survival/drug effects ; Cricetulus ; Isomerism ; Magnetic Resonance Spectroscopy ; Molecular Conformation ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure ; Protein Binding ; Protozoan Proteins/antagonists & inhibitors ; Semicarbazones/pharmacology ; Trypanocidal Agents/pharmacology |
| مستخلص: | A series of semicarbazone, thiosemicarbazone, and aminoguanidine derivatives were synthesized and tested as antitrypanosomal agents. The theoretical NMR of the compounds was calculated using molecular modeling techniques (density functional theory (DFT) calculations) and confirmed the formation of the compounds. The ability to inhibit cruzain and Trypanosoma cruzi epimastigote replication was evaluated. Cruzain inhibition ranged between 70 and 75% (100 μM), and IC |
| فهرسة مساهمة: | Keywords: Chagas disease; bioisosterism; cruzain; density functional theory (DFT); thiosemicarbazone |
| المشرفين على المادة: | 0 (Protozoan Proteins) 0 (Semicarbazones) 0 (Trypanocidal Agents) EC 3.4.22.- (Cysteine Endopeptidases) EC 3.4.22.- (cruzain, Trypanosoma cruzi) |
| تواريخ الأحداث: | Date Created: 20160412 Date Completed: 20170531 Latest Revision: 20170531 |
| رمز التحديث: | 20221213 |
| DOI: | 10.1080/07391102.2016.1176603 |
| PMID: | 27064715 |
| قاعدة البيانات: | MEDLINE |
PDF full text from Publisher 
Full Text Finder | تدمد: | 1538-0254 |
|---|---|
| DOI: | 10.1080/07391102.2016.1176603 |