A5077591685- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- vaccines and immunoinformatics approaches
- Chemical Synthesis and Analysis
- Enzyme function and inhibition
- Genomics and Phylogenetic Studies
- RNA and protein synthesis mechanisms
- Synthesis and biological activity
- Genetics, Bioinformatics, and Biomedical Research
- Model-Driven Software Engineering Techniques
- Bioinformatics and Genomic Networks
- Synthesis and Catalytic Reactions
- Click Chemistry and Applications
- Advanced Chemical Sensor Technologies
- Synthetic Organic Chemistry Methods
- Pharmacogenetics and Drug Metabolism
- Epilepsy research and treatment
- Catalytic Alkyne Reactions
- RNA modifications and cancer
- Cholinesterase and Neurodegenerative Diseases
- SARS-CoV-2 and COVID-19 Research
Universidad Nacional de La Plata
2022-2025
Centro Científico Tecnológico - La Plata
2022-2023
National University of Rosario
2018-2020
Consejo Nacional de Investigaciones Científicas y Técnicas
2018-2020
Instituto de Ciências Farmacêuticas
2020
Centro Científico Tecnólogico - Rosario
2020
The clustering of small molecules implies the organization a group chemical structures into smaller subgroups with similar features. Clustering has important applications to sample datasets or libraries in representative manner (e.g., choose, from virtual screening hit list, chemically diverse subset compounds be submitted experimental confirmation, split training and validation sets when implementing machine learning models). Most strategies for are based on molecular fingerprints...
Propargylamines have gained importance in the area of anticancer research.
Introduction: The identification of chemical compounds that interfere with SARS-CoV-2 replication continues to be a priority in several academic and pharmaceutical laboratories. Computational tools approaches have the power integrate, process analyze multiple data short time. However, these initiatives may yield unrealistic results if applied models are not inferred from reliable resulting predictions confirmed by experimental evidence. Methods: We undertook drug discovery campaign against...
Cheminformatics is the chemical field that deals with storage, retrieval, analysis and manipulation of an increasing volume available data, it plays a fundamental role in fields drug discovery, biology, chemistry, biochemistry. Open source freely cheminformatics tools not only contribute to generation public knowledge, but also reduce technological gap between high- low- middle-income countries. Here, we describe series in-house applications developed by our academic discovery team, which...
The COVID-19 pandemic prompted several drug repositioning initiatives with the aim to rapidly deliver pharmacological candidates able reduce SARS-CoV-2 dissemination and mortality. A major issue shared by many of in silico studies addressing discovery compounds or drugs targeting molecules is that they lacked experimental validation results. Here we present a computer-aided drug-repositioning campaign against indispensable main protease (MPro 3CLPro) involved development ligand-based...
A tandem process of ring-closing enyne metathesis (RCEYM)–reduction using modern ruthenium catalysts and a hydrogen donor is described. This straightforward methodology useful for C(sp3) generation under mild reaction conditions. Variables such as solvent, catalyst, hydride source, temperature were adjusted toward the exclusive formation different products.
ABSTRACT The genetic code uses three-nucleotide units to encode each amino acid in proteins. Insertions or deletions of nucleotides not divisible by three shift the reading frames, resulting significantly different protein sequences. These events are disruptive but can also create variability important for evolution. Previous studies suggest that and gene sequences evolve minimize frameshift effects, maintaining similar physicochemical properties their reference Here, we focused on tandem...
Human carbonic anhydrase VII (hCA VII) constitutes a promising molecular target for the treatment of epileptic seizures and other central nervous system disorders due to its almost exclusive expression in neurons. Achieving isoform selectivity is one main challenges discovery new hCA inhibitors, since nonspecific inhibition may lead tolerance side effects. In present work, we report development docking protocol based on AutoDock4Zn search inhibitors by virtual screening. The was applied...