A5015029570- Metal complexes synthesis and properties
- Advanced Chemical Physics Studies
- Free Radicals and Antioxidants
- Crystallization and Solubility Studies
- Drug Solubulity and Delivery Systems
- Crystallography and molecular interactions
- X-ray Diffraction in Crystallography
- Carbon Nanotubes in Composites
- Nonlinear Optical Materials Research
- Spectroscopy and Quantum Chemical Studies
- Lanthanide and Transition Metal Complexes
- Computational Drug Discovery Methods
- Photochemistry and Electron Transfer Studies
- Fullerene Chemistry and Applications
- Molecular Junctions and Nanostructures
- Molecular spectroscopy and chirality
- DNA and Nucleic Acid Chemistry
- Inorganic and Organometallic Chemistry
- Magnetism in coordination complexes
- Graphene research and applications
- Analytical Chemistry and Chromatography
- Fluorine in Organic Chemistry
- Enzyme Structure and Function
- Nanoparticle-Based Drug Delivery
- Protein Interaction Studies and Fluorescence Analysis
Universidade Federal de São Carlos
2025
Universidade Federal de Juiz de Fora
2015-2024
Instituto Federal de Educação, Ciência e Tecnologia de Rondônia
2023
Centro de Ensino Superior de Juiz de Fora
2017-2021
Instituto de Investigaciones en Ciencias de la Salud
2021
Universidad de Zaragoza
2020
Instituto de Nanociencia y Materiales de Aragón
2020
Universidade Federal de Minas Gerais
2000-2010
Universidade Federal de Lavras
2010
Centro Universitário do Leste de Minas Gerais
2008
This work provides a systematic and comprehensible lineshape analysis of the Raman spectra from (i) main esters that compose soybean biodiesel, namely Palmitate, Stearate, Oleate, Linoleate Linolenate, (ii) mixtures these esters, (iii) biodiesel reference material. Using theoretical spectral simulation as guide, experimental are fit considering all 3N-6 vibrational modes, where N is number atoms in molecule. We demonstrate while intensity may lead to uncertainty definition relative ester...
Spectroscopic techniques, including Raman, IR, UV/vis, and NMR were used to characterize the samples of azo dye Ponceau 4R (also known as E124, New Coccine; Cochineal Red; C.I. no. 16255; Food Red No. 102), which is 1,3-naphthalenedisulfonic acid, 7-hydroxy-8-[(4-sulfo-1-naphthalenyl) azo] trisodium salt in aqueous solution solid state. In addition, first principle calculations carried out for (OH) hydrazo (NH) tautomers order assist assignment experimental data. The two intense bands...
The drugs currently used to treat leishmaniases have limitations concerning cost, efficacy, and safety, making the search for new therapeutic approaches urgent. We found that gold(I)-derived complexes were active against L. infantum braziliensis intracellular amastigotes with IC50 values ranging from 0.5 5.5 μM. All gold(I) potent inhibitors of trypanothione reductase (TR), enzyme 1 7.8 Triethylphosphine-derived enhanced reactive oxygen species (ROS) production decreased mitochondrial...
In the present study, inclusion processes of β-carotene, astaxanthin, lycopene, and norbixin (NOR) into β-cyclodextrin (β-CD) cavity were investigated by means Raman spectroscopy quantum mechanics calculations. The ν(1) band assigned to C═C stretching was sensitive host-guest interaction in general undergoes a blue shift (3-13 cm(-1)) after takes place, which is consequence localization single double bonds. This supported molecular modeling prediction, complexes show shifted 1-8 cm(-1)....
In this study, Raman, infrared, UV/vis, NMR, and single crystal X-ray diffraction spectroscopies are used to elucidate the tautomeric equilibrium of azo dyes derived from 1-phenyl-azo-2-naphthol (Sudan I). A new crystallographic structure is described for Sudan I, revealing presence intramolecular hydrogen bonds supramolecular interactions, such as unconventional C-H···O bond type, π-stacking, charge-dipole interactions. All these weak intermolecular interactions play a role in stability...
Background/Objectives: Cu(II) complexes with polypyridine ligands have shown carcinogenic activity already described in the literature and appear as a possible alternative to cisplatin, which has several side effects. In view of this, four formulas [Cu(L1)(H2O)2](PF6)2 (A1) [Cu(L2)(H2O)2](PF6)2 (A2), [Cu(L1)(bipy)](PF6)2 (B1) [Cu(L2)(bipy)](PF6)2 (B2) were synthesized, where L1 = dipyrido[1,2,5]oxadiazolo[3,4-b]quinoxaline, L2 6,7-dicyanodipyrido[2,2-d:2,3-f]quinoxaline, bipy...
The hydrolysis process of the cisplatin analog cis-dichloro(ethylenediamine)platinum(II) (cis-DEP) was theoretically investigated at Hartree–Fock, density functional theory and second order Møller–Plesset perturbation levels calculation. stationary points on gas phase potential energy surface for first steps were fully optimized characterized. For aquation results are in satisfactory agreement with experimental data. However to reproduce observed rate constant step it is essential include...
The Lennard-Jones (12−6) parameters were obtained for all atoms of cisplatin molecule using the ab initio quantum mechanical potential energy surface water−cisplatin interaction as reference data. found (ε/kcal·mol-1 and σ/Å) 1.0550, 3.6590 (Pt); 0.0381, 4.6272 (Cl); 0.0455, 3.3783 (N); 0.0185, 0.0936 (H) provided very good results description aqueous solution through Monte Carlo simulation. From statistical analysis solute−solvent interactions, we observed that NH3 groups are involved in...
The size, shape and surface chemistry of nanoparticles play an important role in cellular interaction. Thus, the main objective present study was determination β-cyclodextrin (β-CD) self-assembly thermodynamic parameters its structure, aiming to use these assemblies as a possible controlled drug release system. Light scattering measurements led us obtain β-CD's critical aggregation concentration (cac) values, consequently β-CD spontaneous aqueous solution: Δ(agg)G(o) = -16.31 kJ mol(-1),...
Abstract In this article, we conducted an extensive ab initio study on the importance of level theory and basis set for theoretical predictions structure reactivity cisplatin [ cis ‐diamminedichloroplatinum(II) (cDDP)]. Initially, role Pt atom was assessed using 24 different sets, including three all‐electron sets (ABS). addition, a modified double zeta polarized (mDZP) proposed by adding diffuse d functions onto existing DZP set. The energy barrier rate constant first chloride/water...
The potential energy surface (PES) for the 2,2′-bithiophene molecule was investigated using Hartree–Fock, correlated MP2, MP4(SDQ), CCSD, and density functional theory levels. Distinct basis sets ranging from double-zeta to triple-zeta quality, with polarization functions added on all atoms, were employed as well Dunning consistent polarized valence (cc-pVDZ) set. Single point configuration interaction CISD calculations also performed cc-pVDZ Harmonic frequency unambiguous characterization...
The present study focuses on the direct interaction of chemically modified tetracyclines (CMTs) with active site matrix metalloproteinase 2 (MMP-2). Molecular docking, molecular dynamics (MD) simulations, and free energy calculations were accomplished for seven CMT derivatives. New sets parameters are proposed structural catalytic zinc atoms in order to MMPs their complexes by means AMBER force field. Our computational results show that six CMTs studied bind MMP-2 enzyme at O11–O12 as...
Density functional theory (DFT) calculations of 1 H NMR chemical shifts for l ‐quebrachitol isomers were performed using the B3LYP employing 6‐31G(d,p) and 6‐311 + G(2d,p) basis sets. The effect solvent on B3LYP‐calculated spectrum was accounted polarizable continuum model. Comparison is made with experimental spectroscopic data, which shed light average uncertainty present in DFT showed that best match between theoretical profiles a good strategy to assign molecular structure sample handled...