A5023483486- Chemical Reaction Mechanisms
- Advanced Chemical Physics Studies
- Free Radicals and Antioxidants
- Computational Drug Discovery Methods
- Photochemistry and Electron Transfer Studies
- Spectroscopy and Quantum Chemical Studies
- Biodiesel Production and Applications
- Thermal and Kinetic Analysis
- Synthesis and biological activity
- Catalysis and Oxidation Reactions
- Crystallography and molecular interactions
- Organic Chemistry Cycloaddition Reactions
- Catalysis and Hydrodesulfurization Studies
- Chemical Synthesis and Analysis
- Click Chemistry and Applications
- Enzyme Catalysis and Immobilization
- Chemical Synthesis and Reactions
- Lubricants and Their Additives
- Thermochemical Biomass Conversion Processes
- Analytical Chemistry and Chromatography
- Chemistry and Chemical Engineering
- Asymmetric Hydrogenation and Catalysis
- Quantum Information and Cryptography
- DNA and Nucleic Acid Chemistry
- Metal complexes synthesis and properties
Universidad San Francisco de Quito
2016-2025
Benemérita Universidad Autónoma de Puebla
2019
Universidad de Los Andes
2018
University of San Francisco
2018
Instituto Venezolano de Investigaciones Científicas
2007-2016
Universidade Federal de Santa Catarina
2012-2015
Escuela Nacional de Sanidad
2015
Instituto de Salud Carlos III
2015
Universidad Agraria del Ecuador
2015
Instituto Nacional de Ciência e Tecnologia de Catálise em Sistemas Moleculares e Nanoestruturados
2012
Microplastic (MP) accumulation in the environment is accelerating rapidly, which has led to their effects on both ecosystem and human life garnering much attention. This study first examine degradation of high-density polyethylene (HDPE) MPs via photoelectrocatalysis (PEC) using a TiO2-modified boron-doped diamond (BDD/TiO2) photoanode. was divided into three stages: (i) preparation photoanode through electrophoretic deposition synthetic TiO2 nanoparticles BDD electrode; (ii)...
Parkinson's disease (PD) is a complex neurodegenerative disorder that affects multiple neurotransmitters, and its exact cause still unknown. Developing new drugs for PD lengthy expensive process, making it difficult to find treatments. This study aims create detailed dataset build strong predictive models with various machine learning algorithms. An ensemble modeling approach was employed screen the DrugBank database, aiming repurpose approved medications as potential treatments (PD). The...
Background/Objectives: This study was used in silico modelling to search for potential tyrosinase protein inhibitors from a database of different core structures IC50 prediction. Methods: Four machine learning algorithms and topographical descriptors were tested model construction. Results: A based on multiple linear regression the most robust, with only six descriptors, validated by Tropsha test statistical parameters R2 = 0.8687, Q2LOO 0.8030, Q2ext 0.9151. From screening FDA-approved...
The use of environmentally friendly deep eutectic solvents (DES) in green synthesis different types nanoparticles has garnered increasing interest recent years. application these materials water treatment, mainly by adsorption or degradation, is emerging as a sustainable alternative to conventional methodologies. However, the information about (NPs) using DES dispersed literature. This review focused on compiling and systematizing regarding DES-mediated NP synthesis, NPs future perspectives...
Drug-induced liver injury (DILI) is a key safety issue in the drug discovery pipeline and regulatory concern. Thus, many silico tools have been proposed to improve hepatotoxicity prediction of organic-type chemicals. Here, classifiers for DILI were developed by using QuBiLS-MAS 0–2.5D molecular descriptors shallow machine learning techniques, on training set composed 1075 molecules. The best ensemble model build, E13, was obtained with good statistical parameters series, namely, following:...
This research reported a hydrogel loaded with the ethanolic and methanolic extracts of Eupatorium glutinosum Lam. The E. were characterized by phytochemical screening, Fourier-transform infrared spectroscopy (FTIR), thin-layer chromatography (TLC), UV/Vis profile identification. also evaluated pharmacological activity using antimicrobial, antioxidant, anti-inflammatory assays prior to polymeric encapsulation. Results indicate that inhibit Escherichia colii DH5-α (Gram negative) growth;...
Notwithstanding its half-life of 70 years at 25 °C, the spontaneous hydrolysis anion di-2-pyridyl phosphate (DPP) is thousands times faster (ca. 3000 100 over 10000-fold °C) than expected for a diester with leaving groups pK(a) 9.09. The kinetic parameters do not permit conclusive choice between five possible mechanisms considered, but combination kinetics and calculational evidence supports single-step, concerted, S(N)2(P) mechanism involving attack solvent water on phosphorus assisted by...
Electrophilicity (E) is one of the most important parameters to understand reactivity an organic molecule. Although theoretical electrophilicity index (ω) has been associated with E in a small homologous series, use w predict structurally heterogeneous set compounds not trivial task. In this study, robust ensemble model created using Mayr's database parameters. A combination topological and quantum mechanical descriptors different machine learning algorithms are employed for model's...
The spontaneous hydrolysis of a series five triaryl and two dialkyl aryl phosphate triesters, previously studied experimentally, is examined theoretically using different hybrid density functional methods, B3LYP M06; basic sets, 6-31+G(d) 6-311++G(d,p); the Gaussian 09 program. B3LYP/6-31+G(d) methodology combined excellent accuracy with minor computational cost. calculations show quantitative agreement experiment, which best in presence three discrete water molecules. results support...
Twenty-four cannabinoids active against MRSA SA1199B and XU212 were optimized at WB97XD/6-31G(d,p), several molecular descriptors obtained. Using a multiple linear regression method, mathematical models with statistical significance The robustness of the was validated, employing leave-one-out cross-validation Y-scrambling methods. entire data set docked penicillin-binding protein, iso-tyrosyl tRNA synthetase, DNA gyrase. most had high affinity to protein (PBP), whereas least compounds low...
The occurrence, persistence, and accumulation of antibiotics non-steroidal anti-inflammatory drugs (NSAIDs) represent a new environmental problem due to their harmful effects on human aquatic life. A suitable absorbent for particular type pollutant does not necessarily absorb other types compounds, so knowing the compatibility between potential before experimentation seems be fundamental. In this work, molecular interactions some pharmaceuticals (amoxicillin, ibuprofen, tetracycline...
Coronavirus desease 2019 (COVID-19) is responsible for more than 1.80 M deaths worldwide. A Quantitative Structure-Activity Relationships (QSAR) model developed based on experimental pIC50 values reported a structurally diverse dataset. robust with only five descriptors found, of R2 = 0.897, Q2LOO 0.854, and Q2ext 0.876 complying all the parameters established in validation Tropsha’s test. The analysis applicability domain (AD) reveals coverage about 90% external test set. Docking molecular...
The rise in multidrug-resistant bacteria highlights the critical need for novel antibiotics. This study explores clovibactin-like compounds as potential therapeutic agents targeting lipid II, a crucial component bacterial cell wall synthesis, using silico techniques. A total of 2624 clovibactin analogs were sourced from PubChem database and screened ProTox 3.0 software based on their ADME-Tox properties, prioritizing candidates with favorable pharmacokinetic profiles minimal toxicity....
In the present work, a new definition of conceptual density functional theory reactivity indexes is proposed, based on cubic interpolation energy as function number electrons well generalization net electrophilicity index. This proposal takes into account both influence hyperhardness and weighted average electrodonating electroacepting powers. Thus, presented redefinition incorporates corrections additional degrees freedom to prior CDFT indexes. Numerical support for global descriptors 30...
Background Sacha inchi ( Plukenetia volubilis L.), a native oilseed from the Amazon region, has attracted increasing attention for its nutritional richness and potential applications in functional foods. However, detailed studies on characterization valorization of seeds, oil, defatted oilcake by-products Ecuadorian remain scarce. This study evaluates bromatological, chemical, bioactive, techno-functional properties seeds their to assess as ingredients bakery applications. Methods...