A5001719421- Computational Drug Discovery Methods
- SARS-CoV-2 and COVID-19 Research
- Peptidase Inhibition and Analysis
- TGF-β signaling in diseases
- Bioactive Compounds and Antitumor Agents
- Bioinformatics and Genomic Networks
- Traditional and Medicinal Uses of Annonaceae
- Genetic factors in colorectal cancer
- Synthesis and Reactions of Organic Compounds
- Synthesis and Biological Evaluation
- Influenza Virus Research Studies
- Trypanosoma species research and implications
- vaccines and immunoinformatics approaches
- Genetics, Bioinformatics, and Biomedical Research
- HER2/EGFR in Cancer Research
- Lung Cancer Treatments and Mutations
- Plant-derived Lignans Synthesis and Bioactivity
- Protein Degradation and Inhibitors
- Peroxisome Proliferator-Activated Receptors
- Synthesis and biological activity
- Monoclonal and Polyclonal Antibodies Research
- Synthesis and Characterization of Heterocyclic Compounds
- Receptor Mechanisms and Signaling
- Phytochemical compounds biological activities
- Machine Learning in Bioinformatics
Universidade Federal de Minas Gerais
2024-2025
Universidade Federal do ABC
2013-2023
Centro Universitário Fundação Santo André
2015
Centro Regional de Derechos Humanos y Justicia de Género, Corporación Humanas
2015
The 2019 pandemic of coronavirus disease (COVID-19) caused by SARS-CoV-2 led to millions deaths worldwide since its emergence. viral genomic material can code structural and non-structural proteins including the main protease or 3CLpro, a cysteine that cleavages polyprotein generating 11 participate in pre-replication. Thus, 3CLpro is promising therapeutic target for inhibition new drugs drug repositioning because dissimilar human proteases. We conducted vitro assays demonstrating modulation...
DPP-4 is an important biological target related to the treatment of diabetes since some inhibitors can lead increase in insulin levels and prolonged activity glucagon-like peptide-1 gastric inhibitory polypeptide, being effective glycemic control.
Activin-like kinase 5 (ALK-5) is involved in the physiopathology of several conditions, such as pancreatic carcinoma, cervical cancer and liver hepatoma. Cellular events that are landmarks tumorigenesis, loss cell polarity acquisition motile properties mesenchymal phenotype, associated to deregulated ALK-5 signaling. inhibitors, SB505154, GW6604, SD208, LY2157299, have recently been reported inhibit autophosphorylation induce transcription matrix genes. Due their ability impair migration,...
Activin-like kinase 5 (ALK-5) receptor represents an attractive object to treat cancer.Analyses on the quantitative structure-activity relationship were performed explore between molecular structure of 1,5-naphthyridine, pyrazole and quinazoline derivatives inhibition activin-like 5. From a data set containing 59 compounds, various electronic descriptors calculated using density functional theory (DFT) method; stereochemical (as volume area), polar surface area (PSA), log P dragon also...
COVID-19, caused by the SARS-CoV-2 virus, has led to a global pandemic since 2020, resulting in nearly 7 million deaths. The virus’s rapid spread is due more transmissible variants, many with spike glycoprotein mutations, which are key for cell invasion and vaccine target. Understanding these mutations crucial preventing dangerous variants. This study developed computational method predict impact of on protein. Using data from 23,472 molecular modeling, graph-based structural signatures,...
Type 2 diabetes mellitus and metabolic syndrome are two diseases related to disorders of lipid carbohydrate metabolism insulin resistance. Peroxisome proliferator-activated receptors (PPARs) a class nuclear that control the lipids/carbohydrates considered targets for both diseases. PPAR affinity selectivity critical points design drug candidates with appropriated pharmacodynamic/kinetic profiles.Hologram quantitative structure-activity relationships studies were conducted, as well molecular...
Bioactive compounds against SARS-CoV-2 targets could be potential treatments for COVID-19. Inhibitors of the receptor-binding domain (RBD) on viral spike protein can block its binding to human angiotensin-converting enzyme type II (ACE2) receptor. This study presents ligands based natural products and synthetic compounds, targeting multiple N501/Y501 RBDs, besides RBD-ACE2, over different regions. The selected were evaluated by docking using consensus scoring, pharmacokinetics/toxicological...
In the present study, phytochemical study of n-hexane extract from flowers Nectandra leucantha (Lauraceae) afforded six known neolignans (1–6) as well one new metabolite (7), which were characterized by analysis NMR, IR, UV, and ESI-HRMS data. The compound 7 exhibited potent activity against clinically relevant intracellular forms T. cruzi (amastigotes), with an IC50 value 4.3 μM no observed mammalian cytotoxicity in fibroblasts (CC50 > 200 μM). Based on results obtained our previous...
Natural products have been universally approached in the research of novel trends useful to detail essential paths life sciences and as a strategy for pharmacotherapeutics.This work focuses on further modification 6-hydroxy-flavanone building block aiming obtain improved BCR-ABL kinase inhibitors.Ether derivatives were obtained from Williamson synthesis triazole Microwave- assisted click reaction. Chemical structures finely characterized through IR, 1H 13C NMR HRMS. They tested their...
a 5-FU (5-fluorouracil) 3 .Desta forma, neste trabalho foram utilizados os seguintes métodos computacionais: