A5018780060- Computational Drug Discovery Methods
- Advanced Chemical Physics Studies
- Cholinesterase and Neurodegenerative Diseases
- Inorganic Fluorides and Related Compounds
- Catalytic Processes in Materials Science
- Iron-based superconductors research
- ZnO doping and properties
- Synthesis and biological activity
- Free Radicals and Antioxidants
- Crystal Structures and Properties
- Click Chemistry and Applications
- Gas Sensing Nanomaterials and Sensors
- Chalcogenide Semiconductor Thin Films
- Advanced Condensed Matter Physics
- Molecular Junctions and Nanostructures
- Chemical and Physical Properties of Materials
- Machine Learning in Materials Science
- Spectroscopy and Quantum Chemical Studies
- Inorganic Chemistry and Materials
- Magnetic and transport properties of perovskites and related materials
- Zeolite Catalysis and Synthesis
- Crystallography and molecular interactions
- Solid-state spectroscopy and crystallography
- Electronic and Structural Properties of Oxides
- Biodiesel Production and Applications
Centro Brasileiro de Pesquisas Físicas
2015-2024
Brazilian Center for Research in Energy and Materials
2016-2021
Changchun Institute of Applied Chemistry
2013
Chinese Academy of Sciences
2013
Universidade Federal de São Carlos
1998-2008
Universidade de São Paulo
2007-2008
Universidade Estadual Paulista (Unesp)
2008
Universitat Jaume I
2004
University of California, Berkeley
2001
Universidade Federal de Pernambuco
1994-2000
A strong greenish-light photoluminescence (PL) emission was measured at room temperature for disordered and ordered powders of CaMoO4 prepared by the polymeric precursor method. The structural evolution from to accompanied XRD, Raman spectroscopy, TEM imagery. High-level quantum mechanical calculations in density functional framework were used interpret formation defects disorder terms band diagram states. Complex cluster vacancies [MoO3 x V(O(z))] [CaO7 (where V(O(z)) = V(O(X)), V(O(*)),...
Abstract We have evaluated the influence of alcohol/fatty acid molar ratio (methanol or ethanol), water and catalyst concentrations temperature by esterification palm fatty acids heterogeneous catalysts (varying types, forms, particle size). Polynaphtalene sulfonic (PSA) niobium oxide (Nb 2 O 5 ) presented better performance than zeolite catalysts. Reaction with methanol higher conversion ethanol. The experimental design showed that most relevant variable is concentration all interactions...
Glioblastoma is an aggressive primary tumor of the central nervous system (CNS). Is most among infiltrative gliomas arising from CNS. This has low patient survival rate and several studies aiming at developing new drugs have increased. Patients with this cancer type face significant morbidity mortality. study evaluated antineoplastic activity synthetic chalcones (3a-3f) using in vitro glioblastoma models molecular modeling. Cytotoxicity assay showed that Astrocitoma Hospital Ofir Loyola No 1...
Aedes aegypti is the main vector of dengue fever transmission, yellow fever, Zika, and chikungunya in tropical subtropical regions it considered to cause health risks millions people world. In this study, we search obtain new molecules with insecticidal potential against Ae. via virtual screening. Pyriproxyfen was chosen as a template compound database Zinc_Natural_Stock (ZNSt) structural similarity using ROCS (rapid overlay chemical structures) EON (electrostatic similarity) software, final...
Adenosine A2A receptor (A2AR) is the predominant in immune cells, where its activation triggers cAMP-mediated immunosuppressive signaling and underlying inhibition of T cells cells-induced effects mediated by cAMP-dependent kinase proteins mechanisms. In this study, were used ADME/Tox, molecular docking dynamics simulations to investigate selective adenosine A2AR agonists as potential anti-inflammatory drugs. As a result, we obtained two promising compounds (A B) that have satisfactory...
Abstract Biodiesel can be obtained from fatty acid raw materials through esterification. The reactivity of lauric, palmitic, stearic, oleic, and linoleic acids with methanol using powdered niobic as a heterogeneous catalyst was investigated in this work, both experimentally (in batch reactor) theoretically. A 2 3 experimental design used, methanol/fatty molar ratio, concentration, temperature main factors. An empirical model demonstrated that is the most important variable. Fourteen 56...
We have used docking (GLIDE), pharmacophore modeling (Discovery Studio), long trajectory molecular dynamics Studio) and ADMET/Tox (QikProp DEREK) to investigate PAD4 in order determine potential novel inhibitors hits. carried out virtual screening the ZINC natural compounds database. Pharmacokinetics Toxicity of best hits were assessed using databases implemented softwares that create models based on chemical structures taking into account consideration about toxicophoric groups. A wide...
Graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>)-based materials exhibit an organized layered porous structure and a band position optimum for the development of various optoelectronic devices photocatalysts.
Aspergillus fumigatus is an opportunistic human pathogen causing allergic reactions or systemic infections, such as invasive pulmonary aspergillosis in immunocompromised patients. The mitogen-activated protein kinase (MAPK) signaling pathways are essential for fungal adaptation to the host. Fungal cell survival, fungicide tolerance, and virulence highly dependent on organization, composition, function of wall. Upon wall stress, MAPKs phosphorylate multiple target proteins involved remodeling...
Abstract Microbial enhanced oil recovery (Meor) is an incontestably efficient alternative to improve recovery, especially in mature fields and reservoirs with high paraffinic content. This the case for most Recôncavo basin of Bahia, Brazil. Given diverse conditions fields, approach apply Meor technology should consider primarily: (i) microbiological studies select appropriate microorganisms (ii) mobilization laboratory experiments before field application. A total 163 bacterial strains,...
N 15 NMR chemical shifts and n→π* electronic transition energy for metronidazole (1) has been calculated compared with experimental data. A detailed computational study of 1 is presented, special attention to the performance various theoretical methods reproducing spectroscopic parameters in solution. The most sophisticated approach involves density functional based on Car-Parrinello molecular dynamics simulations aqueous solution (BP86 level) averaging ΔE(n→π*) over snapshots from...
Abstract Monoamine oxidase is a flavoenzyme bound to the mitochondrial outer membranes of cells, which responsible for oxidative deamination neurotransmitter and dietary amines. It has two distinct isozymic forms, designated MAO-A MAO-B, each displaying different substrate inhibitor specificities. They are well-known targets antidepressant, Parkinson's disease, neuroprotective drugs. Elucidation x-ray crystallographic structure MAO-B opened way molecular modeling studies. In this work we...
Phospholipases A(2) (PLA(2)) are enzymes commonly found in snake venoms from Viperidae and Elaphidae families, which major components thereof. Many plants used traditional medicine as active agents against various effects induced by snakebite. This article presents the PLA(2) BthTX-I structure prediction based on homology modeling. In addition, we have performed virtual screening a large database yielding set of potential bioactive inhibitors. A flexible docking program was to investigate...
Abstract The aim of this work is to present a simple, practical and efficient protocol for drug design, in particular Diabetes, which includes selection the illness, good choice target as well bioactive ligand then usage various computer aided design medicinal chemistry tools novel potential candidates different diseases. We have selected validated dipeptidyl peptidase IV (DPP-IV), whose inhibition contributes reduce glucose levels type 2 diabetes patients. most active inhibitor with complex...
We investigated the adsorption and heterolytic dissociation of H2O H2 molecules on a (ZnO)22 cluster corresponding to ZnO (0001), (000(OVERBAR)1), (10(OVERBAR)10) surfaces using MNDO, AM1 PM3 semiempirical procedures. The geometry adsorbed molecule has been optimized in order analyze binding energies, charge transfer, preferential sites interaction. species interact most strongly when it is bonded twofold coordinated zinc atom surface. interaction with surface transfer from ranging between...