A5075977962- Computational Drug Discovery Methods
- Cholinesterase and Neurodegenerative Diseases
- Synthesis and biological activity
- Pharmacogenetics and Drug Metabolism
- Trypanosoma species research and implications
- Metabolomics and Mass Spectrometry Studies
- Research on Leishmaniasis Studies
- Cancer therapeutics and mechanisms
- Protein Hydrolysis and Bioactive Peptides
- GABA and Rice Research
- Biochemical and Molecular Research
- Essential Oils and Antimicrobial Activity
- Cannabis and Cannabinoid Research
- Plant biochemistry and biosynthesis
- Smart Grid Energy Management
- Monoclonal and Polyclonal Antibodies Research
- Parasite Biology and Host Interactions
- Phosphodiesterase function and regulation
- Synthesis and bioactivity of alkaloids
- Glycosylation and Glycoproteins Research
- Drug Transport and Resistance Mechanisms
- Mollusks and Parasites Studies
- Wind Turbine Control Systems
- Advanced Biosensing Techniques and Applications
- Gender, Sexuality, and Education
Universidade de São Paulo
2019-2024
Beth Israel Deaconess Medical Center
2024
University of North Carolina at Chapel Hill
2023-2024
Harvard University
2024
Universidade de Ribeirão Preto
2019-2023
University of North Carolina Health Care
2023
Universidade Federal do Rio de Janeiro
2019-2022
Fundação Oswaldo Cruz
2022
Universidade Federal de Santa Catarina
2021
Computational models that predict pharmacokinetic properties are critical to deprioritize drug candidates emerge as hits in high-throughput screening campaigns. We collected, curated, and integrated a database of compounds tested 12 major end points comprising over 10,000 unique molecules. then employed these data build validate binary quantitative structure–activity relationship (QSAR) models. All trained achieved correct classification rate above 0.60 positive predictive value 0.50. To...
An ample variety of parasitic associations are found between mollusks and nematodes, in which the may act as intermediate, paratenic or definitive hosts. Some free-living particular those order Rhabditida, also frequently terrestrial mollusks. The present study reviews results parasitological testing on samples conducted at Brazilian National Reference Laboratory for Schistosomiasis Malacology 2008 2021. were supplied primarily by public health authorities from different regions Brazil, but...
Skin Cancer (SC) is among the most common type of cancers worldwide. The search for SC therapeutics using molecular modeling strategies as well considering natural plant-derived products seems to be a promising strategy. phytochemical Rocaglamide A (Roc-A) and its derivatives rise an interesting set reference compounds due their in vitro cytotoxic activity with cell lines. In view this, we performed hierarchical virtual screening study Roc-A derivatives, aim find new chemical entities...
Euterpe oleracea Martius, popularly known as açaí, is a fruit rich in α- tocopherols, fibers, lipids, mineral ions, and polyphenols. It believed that the high content of polyphenols, especially flavonoids, provides several health-promoting effects to açaí fruit, including anti-inflammatory, immunomodulatory, antinociceptive antioxidant properties. Most flavonoids are molecules plant origin act trap for free radicals, reacting neutralizing them, thus offering perspectives preventing oxidative...
Glycogen synthase kinase-3 beta (GSK-3β) is an enzyme pertinently linked to neurodegenerative diseases since it associated with the regulation of key neuropathological features in central nervous system. Among different kinds inhibitors this kinase, allosteric ones stand out due their selective and subtle modulation, lowering chance producing side effects. The mechanism GSK-3β modulators may be considered still vague terms elucidating a well-defined binding pocket bioactive pose for them. In...
Introdução: A saúde da população LGBT+ apresenta particularidades e vulnerabilidades que requerem atenção diferenciada. Sensibilizar qualificar profissionais de para as necessidades dessa é fundamental garanti-la o direito à saúde. Os currículos das graduações em saúde, geral não incorporam tais questões, têm sido interrogados pelo alunado com denúncias LGBTfobia no curso médico reivindicação capacitação prática. Nesse contexto, Internato Integrado Medicina Família Comunidade Saúde Mental...
Background: The new coronavirus pandemic has had a significant impact worldwide, and therapeutic treatment for this viral infection is being strongly pursued. Efforts have been undertaken by medicinal chemists to discover molecules or known drugs that may be effective in COVID-19 – particular, targeting the main protease (Mpro) of virus. Materials & methods: We employed an innovative strategy application ligand- structure-based virtual screening using special compilation approved diverse set...
Computational models that predict PK properties, such as those related to drug absorption, metabolism, distribution, and excretion, are critical flagging candidates with poor profiles emerge hits in high-throughput screening campaigns. To support the development of reliable computational key we collected, curated, integrated a database compounds tested 13 major endpoints containing over 10,000 unique molecules. We built classification quantitative structure-activity relationship (QSAR) for...
Background: Drugs used for Parkinson's disease (PD) are mainly responsible only relieving major symptoms, but may present several side effects that typical of such pharmacological treatment. Methods: This study aimed to use in silico methods drug designing inhibitors the PD therapeutic target, monoamine oxidase B (MAO-B). Thus, 20 MAO-B from BindingDB database were selected followed by a calculation their descriptors at DFT B3LYP/6-31G** level theory. Results: Statistical analysis...
Chagas disease is a well-known Neglected Tropical Disease, mostly endemic in continental Latin America, but that has spread to North America and Europe. Unfortunately, current treatments against such are ineffective produce known undesirable side effects. To find novel effective drug candidates treat disease, we uniquely explore the Trypanosoma cruzi proteasome as recent biological target and, also, apply repurposing through different computational methodologies. For this, initially applied...
Glycogen Synthase Kinase-3 beta (GSK-3β) is a validated target-enzyme associated with Alzheimer’s Disease (AD). Usage of allosteric inhibitors this enzyme represents valid and promising therapeutic strategy due to their selective subtle modulation, low probability producing side effects. Nonetheless, only few GSK-3β modulators limited binding affinity have been uncovered so far published in the public domain. Previous Virtual Screening (VS) studies not considered such mechanism action did...
Kefiran is a polysaccharide present in kefir grains that have been widely explored due to its potential health benefits. The objective of this work was characterize and quantify the components ethanolic extract milk grains; study pharmacokinetic toxicological properties silico evaluate acute toxicity kefiran zebrafish. prediction performed by QikProp software. In assessment using DEREK (deductive estimate risk from existing knowledge) chromatographic, identified as major component. Results...
Introduction: The enzyme Glycogen Synthase Kinase 3-β (GSK-3β) is related to neuronal cell degeneration, representing a promising target treat Alzheimer’s Disease (AD). Methods: In this work, we performed molecular modeling study of existing GSK-3β inhibitors by means evaluation their IC50 values, derivation pharmacophore model, docking simulations, ADME/Tox properties predictions, modifications and prediction synthetic viability. Results: manner, inhibitor 15 (CID 57399952) was...