Sarai Vega-Rodríguez- Autonomous University of San Luis Potosí
Sarai Vega-Rodríguez
- Autonomous University of San Luis Potosí
Computational chemistry for the prediction and understanding of chemical phenomena
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15
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Introduction
Interested in the use of computational chemistry tools to predict reaction mechanisms of organic compouds and to understand intermolecular interactions. In our research group we have studied naphtoquinones, azides, benzofuroxanes, and drug-surface interaction.
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Current institution
Publications
Publications (15)
An alternative to finding new drugs for the treatment of various diseases is the chemical modification of the structure of compounds of natural origin. Among them, naphthoquinones are very interesting candidates, as they are antibacterial, antifungal, antiparasitic, and anticancer agents. Naphthoquinones are redox compounds that can accept one or t...
We have observed the spontaneous conversion of two ortho -azidocarbonyl compounds to the corresponding 2,1-benzisoxazoles, which are also called anthranils. These systems comprehend the 2-azidobenzaldehyde and the 2-azido-4,5-dimethoxybenzaldehyde, obtained from halogenated starting materials via a nucleophilic aromatic substitution with sodium azi...
Natural product derivatives are essential in searching for compounds with important chemical, biological, and medical applications. Naphthoquinones are secondary metabolites found in plants and are used in traditional medicine to treat diverse human diseases. Considering this, the synthesis of naphthoquinone derivatives has been explored to contain...
Reducing the risk of the aquatic ecosystem’s contamination with organic substances such as pharmaceuticals is of great importance due to the toxicological effect of these substances on aquatic organisms. Therefore, the removal of pharmaceuticals and/or their metabolites frequently reported in industrial or municipal wastewaters require efficient pr...
Las azidas aromáticas son compuestos altamente reactivos y versátiles debido a sus características fisicoquímicas. De acuerdo a las condiciones de reacción forman varios intermediarios que pueden seguir diferentes rutas para dar productos diversos. Además, son utilizados en la técnica de marcado de fotoafinidad por sus características fotoquímicas...
1,4−naftoquinone (NQ) molecules have been extensively evaluated as potent antibacterial compounds; however, their use is limited, since they have low water solubility and exhibit toxicities in healthy eukaryotic cells. A possible path to overcoming these challenges is the use of particulate vehicles, such as SBA-15, which is a biocompatible and bio...
Z‐bixin is the main metabolite contained in Achiote, which is widely used as a food condiment and pigment. Z‐bixin plays an important role in photosynthesis. It is used to develop artificial solar cells and scavenge radical oxygen and nitrogen species. In this work, the photochemistry of Z‐bixin with solar irradiation and lamps at 365 and 410 nm wa...
Pyridofuroxans are analogous to benzofuroxans; they present similar properties and may be synthesized in similar ways. However, when they are prepared from o-nitropyridinazides, they do not need energy to be synthesized, in contrast to benzofuroxans which require heat or light. In order to understand this phenomenon, a DFT study about the mechanism...
Polyoxometalates arise as significant catalysts in the field of organic chemistry due to their diverse properties and functions. Recent progress based on experimental evidence and density functional theory (DFT) calculations provides valuable information to demystify the chemistry of decatungstate anion, W10O32⁴⁻. Particularly, functionalization of...
Most of the quinolone antibacterial research has been focused on the functionality at C-7 position where the nature of substituents is responsible for antibacterial spectrum, potency, bioavailability, and side effects of the quinolones. Then, a 7-amino-fluoroquinolone could be the starting point of a wide variety of potentially useful compounds lik...
Pyridofuroxans present ring-chain tautomerism in analogy with benzofuroxans. In this work we used density functional theory to evaluate the tautomerism in a series of substituted pyridofuroxans and propose a mechanism. The studied substituents are 7-hydroxi, 7-amino, 7-methyl, and 6-bromine; we also studied 4-protonated pyridofuroxan. For all studi...
Density functional calculations at the BP86/6-311G(d,p) level of theory were realized to analyze the existence of intramolecular hydrogen bonds in a series of neutral 2-anilinonaphthoquinones. The ortho position of the aniline ring (C2a) was unsubstituted in two of them, substituted by a fluorine atom in another two compounds, and substituted by a...
