Publications

A list of selected publications from the GMMSB group

→ Design, synthesis, and biological evaluation of new thalidomide–donepezil hybrids as neuroprotective agents targeting cholinesterases and neuroinflammation
RSC Medicinal Chemistry (2022) DOI: 10.1039/D1MD00374G

“New machine learning and physics-based scoring functions for drug discovery”, Scientific Reports (2021). DOI: 10.1038/s41598-021-82410-1

“Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants”, Scientific Reports (2021). DOI: 10.1038/s41598-021-84700-0

“In Silico Analysis of Dengue Virus Serotype 2 Mutations Detected at the Intrahost Level in Patients with Different Clinical Outcomes”, Microbiology Spectrum (2021). DOI: 10.1128/Spectrum.00256-21

“Isobenzofuran-1(3H)-ones as new tyrosinase inhibitors: Biological activity and interaction studies by molecular docking and NMR”, Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics (2021). DOI: 10.1016/j.bbapap.2020.140580

“Expedient Microwave-Assisted Synthesis of Bis(n)-lophine Analogues as Selective Butyrylcholinesterase Inhibitors: Cytotoxicity Evaluation and Molecular Modelling”, Brazillian Chemical Society (2021). DOI: 10.21577/0103-5053.20210018

“Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein–Peptide Data Set”. Chemical Information Modelling (2020). DOI: 10.1021/acs.jcim.9b00905

“An Expedient Synthesis of Tacrine-Squaric Hybrids as Potent, Selective and Dual-Binding Cholinesterase Inhibitors”. Jornal of Brazilian Chemical Society (2020). DOI: 10.21577/0103-5053.20200019

“Cinnamoyl-N-Acylhydrazone-Donepezil Hybrids: Synthesis and Evaluation of Novel Multifunctional Ligands Against Neurodegenerative Diseases”. Neurochemical Research (2020). DOI: 10.1007/s11064-020-03148-2

“Synthesis of new lophine–carbohydrate hybrids as cholinesterase inhibitors: cytotoxicity evaluation and molecular modelling”. RSC Medicinal Chemistry (2019). DOI: 10.1039/C9MD00358D

“Design, synthesis, cholinesterase inhibition and molecular modelling study of novel tacrine hybrids with carbohydrate derivatives.” Bioorganic & medicinal chemistry (2018). DOI: 10.1016/j.bmc.2018.10.003

“Empirical scoring functions for structure-based virtual screening: applications, critical aspects, and challenges.” Frontiers in pharmacology (2018). DOI: 10.3389/fphar.2018.01089

“Design, synthesis and pharmacological evaluation of N-benzyl-piperidinyl-aryl-acylhydrazone derivatives as donepezil hybrids: Discovery of novel multi-target anti-alzheimer prototype drug candidates.” European journal of medicinal chemistry (2018). DOI: 10.1016/j.ejmech.2018.01.066

“Discovery of naphthyl‐N‐acylhydrazone p38α MAPK inhibitors with in vivo anti‐inflammatory and anti‐TNF‐α activity.” Chemical biology & drug design (2018). DOI: 10.1111/cbdd.13085

“Chiral bistacrine analogues: synthesis, cholinesterase inhibitory activity and a molecular modelling approach.” Journal of the Brazilian Chemical Society (2017). DOI: 10.21577 / 0103.5053.20170074

“Design, synthesis and evaluation of novel feruloyl-donepezil hybrids as potential multitarget drugs for the treatment of Alzheimers disease.” European journal of medicinal chemistry (2017). DOI: 10.1016/j.ejmech.2017.02.043

“Critical features of fragment libraries for protein structure prediction.” PloS ONE (2017). DOI: 10.1371/journal.pone.0170131

“Improving de novo protein structure prediction using contact maps information.” 2017 IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB). DOI: 10.1109/CIBCB.2017.8058533

“Genetic operators based on backbone constraint angles for protein structure prediction.” 2015 IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB). DOI: 10.1109/CIBCB.2015.7300285

“A multiobjective approach for protein structure prediction using a steady-state genetic algorithm with phenotypic crowding.” 2015 IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB). DOI: 10.1109/CIBCB.2015.7300284

“Receptor–ligand molecular docking.” Biophysical reviews (2014). DOI: 10.1007/s12551-013-0130-2

“Structural modelling and docking studies of ribose 5-phosphate isomerase from Leishmania major and Homo sapiens: a comparative analysis for Leishmaniasis treatment.” Journal of Molecular Graphics and Modelling (2015). DOI: 10.1016/j.jmgm.2014.11.002

“A multiple minima genetic algorithm for protein structure prediction.” Applied Soft Computing (2014). DOI: 10.1016/j.asoc.2013.10.029

“A dynamic niching genetic algorithm strategy for docking highly flexible ligands.” Information Sciences (2014). DOI: 10.1016/j.ins.2014.08.002