A5078523720- Computational Drug Discovery Methods
- Trypanosoma species research and implications
- Synthesis and Biological Evaluation
- Research on Leishmaniasis Studies
- Radical Photochemical Reactions
- Protein Hydrolysis and Bioactive Peptides
- Microbial Natural Products and Biosynthesis
- Nonlinear Optical Materials Research
- Plant biochemistry and biosynthesis
- Biochemical and Molecular Research
- Synthesis and biological activity
- Enzyme Catalysis and Immobilization
- Cholinesterase and Neurodegenerative Diseases
- HIV/AIDS drug development and treatment
- Multicomponent Synthesis of Heterocycles
- Catalytic Cross-Coupling Reactions
- Agricultural and Food Sciences
- Science and Education Research
- Sustainable Building Design and Assessment
- Urban Development and Societal Issues
- Molecular Sensors and Ion Detection
- Urban Arborization and Environmental Studies
- Chemistry Education and Research
- Cancer therapeutics and mechanisms
- Business and Management Studies
Universidade de São Paulo
2013-2024
Universidade de Ribeirão Preto
2024
University College London
2023
University of Münster
2020-2021
Medicina
2020
Instituto de Psicologia Comportamental de São Carlos
2020
Universidad San Carlos
2020
Fundação de Amparo à Pesquisa do Estado de São Paulo
2018
Universidade Federal de Lavras
2012-2014
Faculdade da Serra Gaúcha
2014
The present work describes the synthesis of 22 new imidazopyridine analogues arising from medicinal chemistry optimization at different sites on molecule. Seven and 12 compounds exhibited an in vitro EC50 ≤ 1 μM against Trypanosoma cruzi (T. cruzi) brucei brucei) parasites, respectively. Based promising results activity (EC50 < 100 nM), cytotoxicity, metabolic stability, protein binding, pharmacokinetics (PK) properties, compound 20 was selected as a candidate for vivo efficacy studies. This...
Neglected tropical diseases remain among the most critical public health concerns in Africa and South America. The drug treatments for these are limited, which invariably leads to fatal cases. Hence, there is an urgent need new antitrypanosomal drugs. To address this issue, a large number of diverse heterocyclic compounds were prepared. Straightforward synthetic approaches tolerated pre-functionalized structures, giving rise structurally set analogs. We report on 57 with selective activity...
Leishmaniasis is a collection of diseases caused by more than 20 Leishmania parasite species that manifest as either visceral, cutaneous, or mucocutaneous leishmaniasis. Despite the significant mortality and morbidity associated with leishmaniasis, it remains neglected tropical disease. Existing treatments have variable efficacy, toxicity, rising resistance, limited oral bioavailability, which necessitates development novel affordable therapeutics. Here, we report on continued optimization...
Computer-assisted techniques and the strategy of combining chemical substructures were used to derive small modified peptides as potent angiotensin-converting enzyme (ACE) inhibitors. In addition high potency, some predicted compounds are also shown exhibit satisfactory pharmacokinetic parameters.
The HQSAR, molecular docking, and ROCS were applied to a data-set of 57 cruzain inhibitors. best HQSAR model (q2 = .70, r2 .95, [Formula: see text] .62, .09 .26), employing well-balanced, diverse training (40) test (17) sets, was obtained using atoms (A), bonds (B), hydrogen (H) as fragment distinctions 6-9 sizes. This then used predict the unknown potencies 121 compounds (the V1 database), giving rise satisfactory predictive value .65 (external validation). By an extra external comprising...
Aldehyde peptide like compounds display a bivalent reactive profile and improved antichagasic potency.
Antimicrobial resistance (AMR) is widely acknowledged as one of the most serious public health threats facing world, yet private sector finds it challenging to generate much-needed medicines. As an alternative discovery approach, a small array diarylimidazoles was screened against ESKAPE pathogens, and results were made publicly available through Open Source Antibiotics (OSA) consortium (https://github.com/opensourceantibiotics). Of 18 compounds tested (at 32 μg/mL), 15 showed >90% growth...
Herein we report the design and synthesis of a series highly selective CCR2 antagonists as 18 F-labeled PET tracers. The derivatives were evaluated extensively for their off-target profile at 48 different targets. most potent candidate was applied in vivo biodistribution study, demonstrating promising further preclinical development. This compound represents first potential nonpeptidic tracer imaging receptors.
Natural products (NPs) are an excellent source of biologically active molecules that provide many biased features enable innovative designing synthetic compounds. NPs characterized by high content sp3-hybridized carbon atoms; oxygen; spiro, bridged, and linked systems; stereogenic centers, with structural diversity. To date, several approaches have been implemented for mapping navigating into the chemical space to explore different aspects space. The providing novel opportunities synthesize...
The rational design of novel 1,4-dihydropyridine calcium channel blockers (CCBs) is reported in this study. First, a quantitative structure-activity relationship (QSAR) modelling was carried out to predict the pIC50 new drug-like compounds that are miscellany substructures most active molecules within data-set. Subsequently, descriptors based on multivariate image analysis were analysed using principal component for pattern recognition, i.e. classify into three levels efficacy according...
Drug-likeness and toxicity prediction of compounds are so important as to estimate their bioactivities. In rational design drugs, looking for safe rather than only highly active synthetic targets has increasingly became mandatory. this context, structure-based methods model toxicities drug-like arise fundamental tasks achieve safer drugs. Accordingly, the MIA-QSAR method, which been widely applied bioactivities several classes compounds, can also be used predict compounds. fact, MIA-based...
Abstract BODIPYs have a well‐established role in biological sciences as chemosensors and versatile markers due to their chemical reactivity, which allows for fine‐tuning of photophysical characteristics. In this work, we combined the unique reactivity arylazo sulfones with advantages “sunflow” reactor develop fast, efficient, method photochemical arylation other chromophores. This approach resulted red‐shifted emitting fluorophores extended electronic delocalization at 3‐ 5‐positions BODIPY...
This study identified the isoindolone ring as a scaffold for novel agents against Trypanosoma brucei rhodesiense and explored structure-activity relationships of various aromatic substitutions. The compounds were evaluated in an integrated vitro screen. Eight exhibited selective activity T. b. (IC50 <2.2 μm) with no detectable side cruzi Leishmania infantum. Compound 20 showed low nanomolar potency =40 nm) toxicity MRC-5 PMM cell lines may be regarded new lead template rhodesiense....
As nocoes de sustentabilidade, quando aplicadas juntamente ao espaco urbano, podem ser relacionadas a capacidade das estruturas existentes em atender satisfatoriamente as demandas sociais geradas pelo crescimento populacional, dado muitas vezes atraves processos ocupacao desordenada e onde se faz necessaria adocao novos modelos planejamento. A partir conceitos sustentabilidade urbana aspectos fisicos sociais, atribuidos pela existencia infraestrutura local, o presente trabalho propoe avaliar...
A aplicação da metodologia de estudo casos no ensino ciências tem sido alvo atenção vários educadores nos últimos anos. No presente trabalho, relatamos a uma atividade didática dessa natureza em disciplina Bioquímica, oferecida curso Bacharelado Química do Instituto São Carlos, Universidade Paulo. Para que fosse levada cabo fez-se necessária, inicialmente, produção um caso investigativo, denominado O Mal Século, aborda obesidade infantil. resolução foi apresentada pelos alunos formato...