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View article: Are Grignard Reactions in Deep Eutectic Solvents Interface‐Driven?
Are Grignard Reactions in Deep Eutectic Solvents Interface‐Driven? Open
Due to their high reactivity, organolithium and organomagnesium addition to ketones is usually performed under inert atmosphere at low temperature. Recent work has shown that, by dissolving the substrate in deep eutectic solvents (DES), th…
View article: Are Grignard Reactions in Deep Eutectic Solvents Interface‐Driven?
Are Grignard Reactions in Deep Eutectic Solvents Interface‐Driven? Open
Due to their high reactivity, organolithium and organomagnesium addition to ketones is usually performed under inert atmosphere at low temperature. Recent work has shown that, by dissolving the substrate in deep eutectic solvents (DES), th…
View article: Are Grignard Reactions in Deep Eutectic Solvents Interface-Driven?
Are Grignard Reactions in Deep Eutectic Solvents Interface-Driven? Open
Organolithium and organomagnesium addition reactions to ketones are important and versatile processes used in synthetic organic chemistry. However, due to the high reactivity of these species, the reactions are usually done under an inert …
View article: New insights in the mechanism of the SARS-CoV-2 Mpro inhibition by benzisoselenazolones and diselenides
New insights in the mechanism of the SARS-CoV-2 Mpro inhibition by benzisoselenazolones and diselenides Open
View article: 50 Years of Organoselenium Chemistry, Biochemistry and Reactivity: Mechanistic Understanding, Successful and Controversial Stories
50 Years of Organoselenium Chemistry, Biochemistry and Reactivity: Mechanistic Understanding, Successful and Controversial Stories Open
In 1973, two major discoveries changed the face of selenium chemistry: the identification of the first mammal selenoenzyme, glutathione peroxidase 1, and the discovery of the synthetic utility of the so‐called selenoxide elimination. While…
View article: Antioxidant activity of Zuccagnia-type propolis: A combined approach based on LC-HRMS analysis of bioanalytical-guided fractions and computational investigation
Antioxidant activity of Zuccagnia-type propolis: A combined approach based on LC-HRMS analysis of bioanalytical-guided fractions and computational investigation Open
View article: Five Hypotheses on the Origins of Temperature Dependence of <sup>77</sup>Se NMR Shifts in Diselenides
Five Hypotheses on the Origins of Temperature Dependence of <sup>77</sup>Se NMR Shifts in Diselenides Open
Notable thermal shifts in diselenides have been documented in 77Se NMR for more than 50 years, but no satisfactory explanation has been found. Here, five hypotheses are considered as possible explanations for the large temperatu…
View article: A Hierarchical Monitoring and Diagnosis System for Autonomous Robots
A Hierarchical Monitoring and Diagnosis System for Autonomous Robots Open
This paper addresses the capability of autonomous robots to achieve flexible goals in dynamic environments. In such a setting numerous challenges jeopardize the robustness of such systems. Thus, we propose a hierarchical diagnosis concept …
View article: Computer and chemistry: Facilitating the learning process of the infrared spectra of water and carbon dioxide
Computer and chemistry: Facilitating the learning process of the infrared spectra of water and carbon dioxide Open
A computational laboratory is proposed for secondary school students to facilitate the learning process of the Infrared (IR) spectra of water and carbon dioxide. In the context of the greenhouse effect, which is the macroscopic phenomenon …
View article: Chemical Quest: general knowledge and popular culture quizzes about the elements in a board game for the class
Chemical Quest: general knowledge and popular culture quizzes about the elements in a board game for the class Open
Chemical Quest is an innovative trivia game based on the 102 elements of the periodic table from H to No, developed collaboratively by upper secondary school and university teachers with the aim of increasing the interest of young students…
View article: Antioxidant Chimeric Molecules: Are Chemical Motifs Additive? The Case of a Selenium-Based Ligand
Antioxidant Chimeric Molecules: Are Chemical Motifs Additive? The Case of a Selenium-Based Ligand Open
We set up an in silico experiment and designed a chimeric compound integrating molecular features from different efficient ROS (Reactive Oxygen Species) scavengers, with the purpose of investigating potential relationships between molecula…
View article: Enhancing Temporal Planning Domains by Sequential Macro-actions (Extended Version)
Enhancing Temporal Planning Domains by Sequential Macro-actions (Extended Version) Open
Temporal planning is an extension of classical planning involving concurrent execution of actions and alignment with temporal constraints. Durative actions along with invariants allow for modeling domains in which multiple agents operate i…
View article: Synthesis of Selenium-Based Small Molecules Inspired by CNS-Targeting Psychotropic Drugs and Mediators
Synthesis of Selenium-Based Small Molecules Inspired by CNS-Targeting Psychotropic Drugs and Mediators Open
Due to its endogenously high oxygen consumption, the central nervous system (CNS) is vulnerable to oxidative stress conditions. Notably, the activity of several CNS-targeting compounds, such as antidepressant and hypnotic drugs, or endogen…
View article: Antioxidant Potential of Anthocyanidins: A <i>Healthy</i> Computational Activity for High School and Undergraduate Students
Antioxidant Potential of Anthocyanidins: A <i>Healthy</i> Computational Activity for High School and Undergraduate Students Open
Molecules and Computer: Chemistry Calculations in Class (MC4) is a computational laboratory intended for final-year high school or undergraduate students. The topic is the antioxidant potential of anthocyanidins, which is chemically relate…
View article: Diphenyl Diselenide and SARS-CoV-2: <i>in silico</i> Exploration of the Mechanisms of Inhibition of Main Protease (M<sup>pro</sup>) and Papain-like Protease (PL<sup>pro</sup>)
Diphenyl Diselenide and SARS-CoV-2: <i>in silico</i> Exploration of the Mechanisms of Inhibition of Main Protease (M<sup>pro</sup>) and Papain-like Protease (PL<sup>pro</sup>) Open
The SARS-CoV-2 pandemic has prompted global efforts to develop therapeutics. The main protease of SARS-CoV-2 (Mpro) and the papain-like protease (PLpro) are essential for viral replication and are key targets for ther…
View article: Radical Scavenging Potential of Ginkgolides and Bilobalide: Insight from Molecular Modeling
Radical Scavenging Potential of Ginkgolides and Bilobalide: Insight from Molecular Modeling Open
The reactive oxygen species (ROS) scavenging capacities of ginkgolides and bilobalide, which are the peculiar constituents of the extract of Ginkgo biloba, are investigated in silico (level of theory: (SMD)-M06-2X/6-311+G(d,p)//M06-2X/6-31…
View article: protected_IQ-Me_general_paper
protected_IQ-Me_general_paper Open
View article: Thiol modifier effects of diphenyl diselenides: insight from experiment and DFT calculations
Thiol modifier effects of diphenyl diselenides: insight from experiment and DFT calculations Open
A combination of spectroscopic, chromatographic and computational approaches was employed to investigate the reaction of several diselenides with a thiolate nucleophile, leading to the breaking of the selenium–selenium (Se–Se) bond.
View article: <i>In silico</i> analysis of the antidepressant fluoxetine and similar drugs as inhibitors of the human protein acid sphingomyelinase: a related SARS-CoV-2 inhibition pathway
<i>In silico</i> analysis of the antidepressant fluoxetine and similar drugs as inhibitors of the human protein acid sphingomyelinase: a related SARS-CoV-2 inhibition pathway Open
Acid Sphingomyelinase (ASM) is a human phosphodiesterase that catalyzes the metabolism of sphingomyelin (SM) to ceramide and phosphocholine. ASM is involved in the plasma membrane cell repair and is associated with the lysosomal inner lipi…
View article: In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole
In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole Open
View article: In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of Cephalosporin drugs containing 1,2,4-thiadiazole
In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of Cephalosporin drugs containing 1,2,4-thiadiazole Open
The proteases from SARS-CoV-2, i.e., Mpro and PLpro, are important targets for the development of antivirals against COVID-19. The functional group 1,2,4-thiadiazole was demonstrated to inhibit cysteine proteases, suc…
View article: ROS-Scavenging Selenofluoxetine Derivatives Inhibit <i>In Vivo</i> Serotonin Reuptake
ROS-Scavenging Selenofluoxetine Derivatives Inhibit <i>In Vivo</i> Serotonin Reuptake Open
While the neurochemistry that underpins the behavioral phenotypes of depression is the subject of many studies, oxidative stress caused by the inflammation comorbid with depression has not adequately been addressed. In this study, we descr…
View article: Drug Design: Where We Are and Future Prospects
Drug Design: Where We Are and Future Prospects Open
Medicinal chemistry is facing new challenges in approaching precision medicine. Several powerful new tools or improvements of already used tools are now available to medicinal chemists to help in the process of drug discovery, from a hit m…
View article: Selenoxide Elimination Triggers Enamine Hydrolysis to Primary and Secondary Amines: A Combined Experimental and Theoretical Investigation
Selenoxide Elimination Triggers Enamine Hydrolysis to Primary and Secondary Amines: A Combined Experimental and Theoretical Investigation Open
We discuss a novel selenium-based reaction mechanism consisting in a selenoxide elimination-triggered enamine hydrolysis. This one-pot model reaction was studied for a set of substrates. Under oxidative conditions, we observed and characte…
View article: Effect of Methylmercury Binding on the Peroxide-Reducing Potential of Cysteine and Selenocysteine
Effect of Methylmercury Binding on the Peroxide-Reducing Potential of Cysteine and Selenocysteine Open
Methylmercury (CH3Hg+) binding to catalytically fundamental cysteine and selenocysteine of peroxide-reducing enzymes has long been postulated as the origin of its toxicological activity. Only very recently, CH3
View article: Chalcogen-Nitrogen Bond: Insights into a Key Chemical Motif
Chalcogen-Nitrogen Bond: Insights into a Key Chemical Motif Open
Chalcogen-nitrogen chemistry deals with systems in which sulfur, selenium, or tellurium is linked to a nitrogen nucleus. This chemical motif is a key component of different functional structures, ranging from inorganic materials and polyme…
View article: Chalcogen–Nitrogen Bond: Insights into a Key Chemical Motif
Chalcogen–Nitrogen Bond: Insights into a Key Chemical Motif Open
Chalcogen–nitrogen chemistry deals with systems in which sulfur, selenium or tellurium is linked to a nitrogen nucleus. This chemical motif is a key component of different functional structures, ranging from inorganic materials and p…
View article: Methylmercury – Chalcogenolates Ligand Exchange: Insight from DFT into A Very Fast Reaction
Methylmercury – Chalcogenolates Ligand Exchange: Insight from DFT into A Very Fast Reaction Open
Methylmercury (CH3Hg+) binding to thiol- and selenol- based enzymes is a key-element to explain its high toxicity. CH3Hg+ is not found in its free form in biological environment, but is present as a chalcogenolate complex. Thus, chalcogen-…
View article: Dehydroalanine Formation from GPx Inhibited by Methylmercury: A DFT Study
Dehydroalanine Formation from GPx Inhibited by Methylmercury: A DFT Study Open
The enzyme Glutathione Peroxidase (GPx) plays an important role in biological systems reducing the toxic hydrogen peroxide (H2O2) to water, using cysteine (Cys) or selenocysteine (Sec) residues. GPx can be inhibited by MeHg, a potent neuro…
View article: A multi-robot architecture for the RoboCup Logistics League
A multi-robot architecture for the RoboCup Logistics League Open
Due to increasing demands on flexibility in terms of product configuration as well as delivery time production settings increasingly use teams of mobile robot systems. The RoboCup Logistics League was designed to provide a testbed to devel…