Multi-and many-objective optimization: present and future in de novo drug design

Autor: Jaqueline S. Angelo, Isabella A. Guedes, Helio J. C. Barbosa, Laurent E. Dardenne

Publikováno v: Frontiers in Chemistry, Vol 11 (2023)

de novo Drug Design (dnDD) aims to create new molecules that satisfy multiple conflicting objectives. Since several desired properties can be considered in the optimization process, dnDD is naturally categorized as a many-objective optimization probl

Externí odkaz: https://doaj.org/article/30a5c33f292841c5851bf5d826288818

New machine learning and physics-based scoring functions for drug discovery

Autor: Isabella A. Guedes, André M. S. Barreto, Diogo Marinho, Eduardo Krempser, Mélaine A. Kuenemann, Olivier Sperandio, Laurent E. Dardenne, Maria A. Miteva

Publikováno v: Scientific Reports, Vol 11, Iss 1, Pp 1-19 (2021)

Abstract Scoring functions are essential for modern in silico drug discovery. However, the accurate prediction of binding affinity by scoring functions remains a challenging task. The performance of scoring functions is very heterogeneous across diff

Externí odkaz: https://doaj.org/article/864f5a4a8d6545a5a092b4189c6f4888

Cinnamoyl-N-Acylhydrazone-Donepezil Hybrids: Synthesis and Evaluation of Novel Multifunctional Ligands Against Neurodegenerative Diseases

Autor: Caio Miranda Damasio, Letizia Pruccoli, Claudio Viegas, Isabella A. Guedes, Andrea Tarozzi, Nathalia Fonseca Nadur, Arthur Eugen Kümmerle, Luciana Luiza de Azevedo, Laurent E. Dardenne, Cindy Juliet Cristancho Ortiz

Publikováno v: Neurochemical Research. 45:3003-3020

A new series of ten multifunctional Cinnamoyl-N-acylhydrazone-donepezil hybrids was synthesized and evaluated as multifunctional ligands against neurodegenerative diseases. The molecular hybridization approach was based on the combination of 1-benzyl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::315a821c440ab6178238d08df7f33a67
https://doi.org/10.1007/s11064-020-03148-2

A new approach for potential drug target discovery through in silico metabolic pathway analysis using Trypanosoma cruzi genome information

Autor: Marcelo Alves-Ferreira, Ana Carolina Ramos Guimarães, Priscila Vanessa da Silva Zabala Capriles, Laurent E Dardenne, Wim M Degrave

Publikováno v: Memorias do Instituto Oswaldo Cruz, Vol 104, Iss 8, Pp 1100-1110 (2009)

The current drug options for the treatment of chronic Chagas disease have not been sufficient and high hopes have been placed on the use of genomic data from the human parasite Trypanosoma cruzi to identify new drug targets and develop appropriate tr

Externí odkaz: https://doaj.org/article/b1de240fdf04406b90fb4ab6d81802c4

Expedient Microwave-Assisted Synthesis of Bis(n)-lophine Analogues as Selective Butyrylcholinesterase Inhibitors: Cytotoxicity Evaluation and Molecular Modelling

Autor: Isabella A. Guedes, Aline Rigon Zimmer, Laurent E. Dardenne, Brunella Biscussi, Ana Julia Soares, Marco Antonio Ceschi, Thaís Carine Ruaro, Viktor Saraiva Câmara, Ana Paula Murray

Publikováno v: Journal of the Brazilian Chemical Society v.32 n.6 2021
Journal of the Brazilian Chemical Society
Sociedade Brasileira de Química (SBQ)
instacron:SBQ
Journal of the Brazilian Chemical Society, Volume: 32, Issue: 6, Pages: 1173-1185, Published: 02 JUN 2021

In the brain of patients with chronic Alzheimer’s disease (AD), the butyrylcholinesterase (BuChE) levels rise while the acetylcholinesterase (AChE) levels decrease. Therefore, development of new selective BuChE inhibitors is of vital importance. He

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a55deba62717d1b48e725630c04a829e
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000601173