1 resultado para Structure-Activity Relationship
em Repositório Científico da Universidade de Évora - Portugal
Filtro por publicador
- ABACUS. Repositorio de Producción Científica - Universidad Europea (1)
- Acceda, el repositorio institucional de la Universidad de Las Palmas de Gran Canaria. España (5)
- Adam Mickiewicz University Repository (1)
- AMS Tesi di Dottorato - Alm@DL - Università di Bologna (7)
- AMS Tesi di Laurea - Alm@DL - Università di Bologna (1)
- Aquatic Commons (3)
- ArchiMeD - Elektronische Publikationen der Universität Mainz - Alemanha (20)
- Archive of European Integration (25)
- Archivo Digital para la Docencia y la Investigación - Repositorio Institucional de la Universidad del País Vasco (1)
- Aston University Research Archive (43)
- Biblioteca de Teses e Dissertações da USP (2)
- Biblioteca Digital da Produção Intelectual da Universidade de São Paulo (35)
- Biblioteca Digital da Produção Intelectual da Universidade de São Paulo (BDPI/USP) (36)
- Biblioteca Digital de Teses e Dissertações Eletrônicas da UERJ (1)
- Bioline International (2)
- BORIS: Bern Open Repository and Information System - Berna - Suiça (32)
- Brock University, Canada (7)
- CaltechTHESIS (4)
- Cambridge University Engineering Department Publications Database (3)
- CentAUR: Central Archive University of Reading - UK (40)
- Chinese Academy of Sciences Institutional Repositories Grid Portal (106)
- Cochin University of Science & Technology (CUSAT), India (2)
- Coffee Science - Universidade Federal de Lavras (2)
- CORA - Cork Open Research Archive - University College Cork - Ireland (3)
- Corvinus Research Archive - The institutional repository for the Corvinus University of Budapest (1)
- Deakin Research Online - Australia (48)
- DI-fusion - The institutional repository of Université Libre de Bruxelles (2)
- Digital Commons - Michigan Tech (2)
- Digital Commons at Florida International University (11)
- Digital Knowledge Repository of Central Drug Research Institute (3)
- DigitalCommons@The Texas Medical Center (25)
- DRUM (Digital Repository at the University of Maryland) (1)
- Duke University (9)
- eResearch Archive - Queensland Department of Agriculture; Fisheries and Forestry (1)
- Glasgow Theses Service (1)
- Helda - Digital Repository of University of Helsinki (8)
- Illinois Digital Environment for Access to Learning and Scholarship Repository (1)
- Indian Institute of Science - Bangalore - Índia (65)
- INSTITUTO DE PESQUISAS ENERGÉTICAS E NUCLEARES (IPEN) - Repositório Digital da Produção Técnico Científica - BibliotecaTerezine Arantes Ferra (1)
- Instituto Politécnico de Bragança (4)
- Instituto Politécnico do Porto, Portugal (3)
- Instituto Superior de Psicologia Aplicada - Lisboa (1)
- Memoria Académica - FaHCE, UNLP - Argentina (3)
- Ministerio de Cultura, Spain (1)
- National Center for Biotechnology Information - NCBI (30)
- Plymouth Marine Science Electronic Archive (PlyMSEA) (5)
- Publishing Network for Geoscientific & Environmental Data (1)
- QSpace: Queen's University - Canada (1)
- QUB Research Portal - Research Directory and Institutional Repository for Queen's University Belfast (51)
- Queensland University of Technology - ePrints Archive (68)
- Repositório Alice (Acesso Livre à Informação Científica da Embrapa / Repository Open Access to Scientific Information from Embrapa) (1)
- Repositório Científico da Universidade de Évora - Portugal (1)
- Repositório digital da Fundação Getúlio Vargas - FGV (2)
- Repositorio Institucional da UFLA (RIUFLA) (1)
- Repositório Institucional da Universidade de Aveiro - Portugal (1)
- Repositório Institucional da Universidade Federal do Rio Grande - FURG (1)
- Repositório Institucional UNESP - Universidade Estadual Paulista "Julio de Mesquita Filho" (106)
- RUN (Repositório da Universidade Nova de Lisboa) - FCT (Faculdade de Cienecias e Technologia), Universidade Nova de Lisboa (UNL), Portugal (1)
- SAPIENTIA - Universidade do Algarve - Portugal (2)
- Scielo España (1)
- Universidad del Rosario, Colombia (1)
- Universidade de Lisboa - Repositório Aberto (2)
- Universidade do Algarve (1)
- Universidade Estadual Paulista "Júlio de Mesquita Filho" (UNESP) (2)
- Universidade Federal do Pará (5)
- Universidade Federal do Rio Grande do Norte (UFRN) (1)
- Universita di Parma (1)
- Universitat de Girona, Spain (5)
- Université de Lausanne, Switzerland (6)
- Université de Montréal (3)
- Université de Montréal, Canada (20)
- University of Canberra Research Repository - Australia (1)
- University of Queensland eSpace - Australia (36)
- University of Washington (4)
- WestminsterResearch - UK (1)
Resumo:
A library of isoquinolinone and azepanone derivatives were screened for both acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) activity. The strategy adopted included (a) in vitro biological assays, against eel AChE (EeAChE) and equine serum BuChE (EqBuChE) in order to determine the compounds IC50 and their dose-response activity, consolidated by (b) molecular docking studies to evaluate the docking poses and interatomic interactions in the case of the hit compounds, validated by STD-NMR studies. Compound (1f) was identified as one of these hits with an IC50 of 89.5 mu M for EeAChE and 153.8 mu M for EqBuChE, (2a) was identified as a second hit with an IC50 of 108.4 mu M (EeAChE) and 277.8 mu M (EqBuChE). In order to gain insights into the binding mode and principle active site interactions of these molecules, (R)-(1f) along with 3 other analogues (also as the R-enantiomer) were docked into both RhAChE and hBuChE models. Galantamine was used as the benchmark. The docking study was validated by performing an STD-NMR study of (1f) with EeAChE using galantamine as the benchmark.