A5070365857- Boron and Carbon Nanomaterials Research
- Synthesis and Properties of Aromatic Compounds
- Inorganic Chemistry and Materials
- Advanced Chemical Physics Studies
- Surfactants and Colloidal Systems
- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- Synthesis and characterization of novel inorganic/organometallic compounds
- Fullerene Chemistry and Applications
- Synthesis and biological activity
- Adsorption and biosorption for pollutant removal
- Chemical and Physical Properties in Aqueous Solutions
- Advancements in Battery Materials
- Thermodynamic properties of mixtures
- Chemical Synthesis and Characterization
- Free Radicals and Antioxidants
- Protein Interaction Studies and Fluorescence Analysis
- Graphene research and applications
- Molecular Sensors and Ion Detection
- Research on Leishmaniasis Studies
- Crystallization and Solubility Studies
- Nanocluster Synthesis and Applications
- Essential Oils and Antimicrobial Activity
- Electrochemical sensors and biosensors
- Electrochemical Analysis and Applications
Center of New Drugs for Hypertension
2020-2024
University of the Americas
2022-2024
University of Chile
2021-2023
Hypertension Institute
2023
Pontificia Universidad Católica de Chile
2023
Universidad de Las Américas
2022
Universidad Andrés Bello
2016-2021
Computational Physics (United States)
2020
University of Talca
2013-2015
The prediction of reactivity is one the long‐standing objectives chemistry, contributing to enforce link between theory and experiment. In particular, regioselectivity aromatic molecules has motivated proposal different descriptors based on foundational theories, like Frontier Molecular Orbital (FMO) density functional theory, predict rationalize such regioselectivity. This article examines cases where descriptors, FMO are known have failed, specifically electrophilic substitution reactions,...
Lipid nanocarriers have a great potential for improving the physicochemical characteristics and behavior of poorly water-soluble drugs, such as aqueous dispersibility oral bioavailability. This investigation presents novel nanostructured lipid carrier (NLC) based on mixture solid glycerides, fatty acid esters PEG 1500 (Gelucire® 44/14), an oil mix composed capric caprylic triglycerides (Miglyol® 812). These NLCs were developed by simple low-energy method melt emulsification to yield highly...
Abstract Herein, the first global minima containing a planar hexacoordinate carbon (phC) atom are reported. The fifteen structures belong to CE 3 M + (E=S–Te and M=Li–Cs) series satisfy both geometric electronic criteria be considered as true phC. design strategy consisted of replacing oxygen in D 3h CO Li structure with heavy less electronegative chalcogens, inducing negative charge on C an attractive electrostatic interaction between alkali‐metal cations. chemical bonding analyses indicate...
A novel program for the search of global minimum structures atomic clusters and molecules in gas phase, AUTOMATON, is introduced this work. This involves following: first, generation an initial population, using a simplified probabilistic cellular automaton method, which allows easy control adequate distribution atoms space; second, fittest individuals are selected to evolve, through genetic operations (mating mutations), until best candidate surfaces. In addition, we propose simple way...
It was recently shown that, when tested in cellular systems, quercetin oxidized products (Qox) have significantly better antioxidant activity than (Q) itself. The main Qox identified the experiments are either 2,5,7,3′,4′-pentahydroxy-3,4-flavandione (Fl) or its tautomer, 2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-3(2H)-benzofuranone (Bf). We now performed a theoretical evaluation of different physicochemical properties using density functional theory (DFT) calculations on Q and species. most...
A new approach to stabilize compounds containing a planar tetracoordinate carbon (ptC), embedded in aromatic hydrocarbons, is presented herein.
The pandemic that started in Wuhan (China) 2019 has caused a large number of deaths, and infected people around the world due to absence effective therapy against coronavirus 2 severe acute respiratory syndrome (SARS-CoV-2). Viral maturation requires activity main viral protease (M
Here, we analyze the possibility of predicting local and global current densities in a series bicyclic hydrocarbons with 4n + 2 π-electrons from nucleus-independent chemical shifts (NICS) computations.
A simple and chemically intuitive approach is used to design ptC-containing E–C clusters (E = Si–Pb).
The study of the effect cosolvents on micellization ionic surfactants is relevant in different industrial applications. In this article, we studied effects binary aqueous mixtures DMSO and glycerol thermodynamic behavior sodium dodecyl benzenesulfonate (SDBS) cetylpyridinium chloride (CPC) range (293.15–308.15) K. electrical conductivity method was employed to determine parameters such as critical micellar concentration (CMC) degree counterion dissociation (α). temperature dependence CMC...
Here, we introduce a hybrid method, named Kick–Fukui, to explore the potential energy surface (PES) of clusters and molecules using Coulombic integral between Fukui functions in first screening best individuals. In process, small stable or whose combination has stoichiometry explored species are used as assembly units. First, set candidates been selected from large stochastically generated (Kick) population according maximum value both fragments. Subsequently, these few optimized gradient...
Fourteen coumarin-derived compounds modified at the C3 carbon of coumarin with an α,β-unsaturated ketone were synthesized. These may be designated as chalcocoumarins (3-cinnamoyl-2H-chromen-2-ones). Both chalcones and coumarins are recognized scaffolds in medicinal chemistry, showing diverse biological pharmacological properties among which neuroprotective activities multiple enzyme inhibition, including mitochondrial systems, stand out. The evaluation monoamine oxidase B (MAO-B) inhibitors...
Chilean Laureliopsis philippiana has been used in traditional medicine by the Mapuche and their ancestors. To evaluate its pharmacological activity, leaf essential oil extract (LP_EO) was chemically biologically characterized present study. In vitro antioxidant potential analyzed, antitumor activity evaluated non-tumor tumor cell culture lines. Caenorhabditis elegans as a model for evaluating toxicity, chemical composition of analyzed using gas chromatography–mass spectrometry. The contains...
A new Rhodamine-based "Turn On" fluorescent probe (E)- 3′,6′-bis(diethylamino)-2-((2,5-dimethoxybenzylidene)amino)spiro[isoindoline-1,9′-xanthen]-3-one (WGB) was synthesized. Results show that WGB is selective for Cu2+ cations, forming a WGB-Cu2+ complex in 2:1 stoichiometry, confirmed through density functional theory (DFT) electronic structure calculations and reactive molecular dynamics (MD) simulations. Theoretical agreed with the experimental data. The detection limit of WGB-Cu+2 6.76 ×...
The antioxidant activity of nine lichen substances, including methylatrarate (1), methyl haematommate (2), lobaric acid (3), fumarprotocetraric (4), sphaerophorin (5), subsphaeric (6), diffractaic (7), barbatolic (8) and salazinic (9) has been determined through cyclic voltammetry. compounds 1-4 presented slopes close to the Nernst constant 0.059 V, indicating a 2H+/2e- relation between protons electrons, as long 5, 6, 7, 8, 9 present 0.037 V 0.032 1H+/2e- electrons. These results show high...
Cocoa beans contain antioxidant molecules with the potential to inhibit type 2 coronavirus (SARS-CoV-2), which causes a severe acute respiratory syndrome (COVID-19). In particular, protease. Therefore, using in silico tests, 30 obtained from cocoa were evaluated. Using molecular docking and quantum mechanics calculations, chemical properties binding efficiency of each ligand was evaluated, allowed selection 5 compounds this series. The ability amentoflavone, isorhoifolin, nicotiflorin,...