A5061602056- Photochemistry and Electron Transfer Studies
- Molecular spectroscopy and chirality
- Free Radicals and Antioxidants
- Drug Transport and Resistance Mechanisms
- Spectroscopy and Quantum Chemical Studies
- Radical Photochemical Reactions
- Natural product bioactivities and synthesis
- Advanced Chemical Physics Studies
- Cancer therapeutics and mechanisms
- Molecular Junctions and Nanostructures
- Synthesis and Biological Evaluation
- Porphyrin and Phthalocyanine Chemistry
- Synthesis and biological activity
- Chemical Reaction Mechanisms
- melanin and skin pigmentation
- Photochromic and Fluorescence Chemistry
- Biochemical Analysis and Sensing Techniques
- Nonlinear Optical Materials Research
- Synthesis and Reactivity of Heterocycles
- Synthesis and Characterization of Heterocyclic Compounds
- Antibiotic Resistance in Bacteria
- Analytical Chemistry and Chromatography
- Organic Chemistry Cycloaddition Reactions
- Plant Toxicity and Pharmacological Properties
- Molecular Spectroscopy and Structure
National University of Mar del Plata
2015-2024
Consejo Nacional de Investigaciones Científicas y Técnicas
2010-2024
Fundación Ciencias Exactas y Naturales
2011-2023
University of Patras
2023
Centro Científico Tecnológico Mar del Plata
2016-2020
Instituto de Biotecnología de León
2016-2020
National Center for Genetic Engineering and Biotechnology
2016-2017
Universidad Nacional de Córdoba
1993-2014
Universidad de Málaga
2010
Conventional antimicrobials are increasingly ineffective due to the emergence of multidrug-resistance among pathogenic microorganisms. The need overcome these deficiencies has triggered exploration for novel and unconventional approaches controlling microbial infections. Multidrug efflux systems (MES) have been a profound obstacle in successful deployment antimicrobials. discovery small molecule system blockers an active rapidly expanding research discipline. A major theme this platform...
Abstract Chemotherapy is a powerful means of cancer treatment but its efficacy compromised by the emergence multidrug resistance (MDR), mainly linked to efflux transporter ABCB1/P-glycoprotein (P-gp). Based on chemical structure betulin, identified in our previous work as an effective modulator P-gp function, series analogs were designed, synthesized and evaluated source novel inhibitors. Compounds 6g 6i inhibited rhodamine 123 overexpressed leukemia cells, K562/Dox, at concentrations 0.19...
“And the winner is…” This work assesses ability of different Density Functional Theory (DFT) functionals for a proper treatment organic anionic species.
Concerned about the feasibility of traditional bound-electron models to properly describe ground state anion surfaces, we calculated negative electron affinity a representative set compounds, finding good correlation between experimental data and theoretical values obtained with popular B3LYP functional Pople′s relatively inexpensive standard basis sets (6-311+G(2df,p)//6-31+G*) in cases valence anions.
P-glycoprotein (P-gp) is a membrane protein associated with multidrug resistance (MDR) due to its key role in mediating the traffic of chemotherapeutic drugs outside cancer cells, leading cellular response that hinders efforts toward successful therapy. With aim finding agents circumvent MDR phenotype mediated by P-gp, 15 compounds isolated from native and naturalized plants Argentina were screened. Among these, non-cytotoxic lignan (±) pinoresinol successfully restored sensitivity...
Abstract P-gp-associated multidrug resistance is a major impediment to the success of chemotherapy. With aim finding non-toxic and effective P-gp inhibitors, we investigated panel quinolin-2-one-pyrimidine hybrids. Among active compounds, two them significantly increased intracellular doxorubicin rhodamine 123 accumulation by inhibiting efflux mediated restored toxicity at nanomolar range. Structure–activity relationships showed that number methoxy groups, an optimal length molecule in its...
The potential energy surfaces for the fragmentation of radical anions p-nitrochlorobenzene and p- m-chloroacetophenones were explored using first principle methods. behavior these compounds, stabilized by π acceptors, is compared to that shown unsubstituted halobenzenes (PhX, X = F, Cl, Br, I). presence σ was inspected as well intramolecular electron transfer (intra-ET) from surface, responsible dissociation intermediates. profiles obtained with B3LYP functional in gas phase a polar solvent...
Hydroxyphenyl-azoles are among the most popular ESIPT (Excited State Intramolecular Proton Transfer) scaffolds and as such, they have been thoroughly studied. Nevertheless, some aspects regarding interplay between emissive properties of these fluorophores size their π-conjugated framework remain controversial. Previous studies demonstrated that benzannulation 2'-hydroxyphenyl-oxazole at phenol group molecule can lead to either red- or blue-shifted fluorescence emission, depending on site...
Abstract The zinc enzymes metallo β‐lactamases counteract the beneficial action of β‐lactam antibiotics against bacterial infections, by hydrolyzing their rings. To understand structure/function relationships on a representative member this class, B2 MβL CphA, we have investigated H‐bond pattern at Zn enzymatic active site and substrate binding mode molecular simulation methods. Extensive QM calculations DFT‐BLYP level eleven models protein site, along with MD simulations in aqueous...
Recently, we have shown that traditional bound-electron DFT models are reliable enough to reproduce negative electron affinities (EA) within a few meV, as long the valence anion state is found, but they seem fail in predicting lowest EA when ground obtained non-valence, which holds extra diffuse orbital around molecule; here propose an alternative approach for finding state, based on stabilization exerted by polar solvent; methodology yields correct values (i.e. beyond Koopman's theorem...
Recently, we have proposed an approach for finding the valence anion ground state, based on stabilization exerted by a polar solvent; methodology used standard DFT methods and relatively inexpensive basis sets yielded correct electron affinity (EA) values gradually decreasing dielectric constant of medium. In order to address overall performance new methodology, find best conditions stabilizing state evaluate its scope limitations, gathered pool 60 molecules, 25 them bearing conventional as...
Two triarylamine centers bridged through an aliphatic bridge feature unexpected charge transfer properties, bearing important electronic coupling between them in the absence of a π linker; EPR, electrochemistry, spectroscopy and first principles molecular calculations are combined to study structure this compound.
To find novel P-gp-inhibitors, a library of pregnane X receptor (PXR) ligands and the ZINC DrugsNow were superimposed on P-gp inhibitor (+)-pinoresinol (1) used as query for three-dimensional similarity search. After determining TanimotoCombo index with 1, eight compounds from PXR two selected biological evaluation. The inhibition study showed that 7, 8, 9 successfully increased intracellular doxorubicin (DOX) accumulation in overexpressed Lucena 1 cells 25, 12.5, 6.25 μM, respectively....
A fast and efficient microwave assisted synthesis of several ethyl-quinolon-4-one-3-carboxylates quinolon- 4-one-3-carboxylic acids has been developed. The 3-carboethoxy quinolones are easily obtained in a one-pot procedure through the cyclization aminomethylenemalonate intermediates by reaction different p-substituted anilines diethyl-ethoxymethylenmalonate. These then irradiated under base hydrolysis conditions to get carboxylic very clean approach.
A set of 3-carboethoxy-quinolin-4-ones were synthesized from diethyl 2-((arylamino)methylene) malonates through a Gould–Jacobs cyclization using flash vacuum pyrolysis (FVP). detailed mechanistic study was done DFT and Coupled Clusters models.