scholarly journals Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds

2021 ◽  
Vol 22 (17) ◽  
pp. 9272
Author(s):  
Janusz Cukras ◽  
Joanna Sadlej
Keyword(s):  
Perturbation Theory ◽  
Lipid Rafts ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Structural Characteristics ◽  
Point Of View ◽  
Chemical Modeling ◽  
New Approach ◽  
Real Challenge ◽  
Insight Into

The modeling of the activity of anesthetics is a real challenge because of their unique electronic and structural characteristics. Microscopic approaches relevant to the typical features of these systems have been developed based on the advancements in the theory of intermolecular interactions. By stressing the quantum chemical point of view, here, we review the advances in the field highlighting differences and similarities among the chemicals within this group. The binding of the anesthetics to their partners has been analyzed by Symmetry-Adapted Perturbation Theory to provide insight into the nature of the interaction and the modeling of the adducts/complexes allows us to rationalize their anesthetic properties. A new approach in the frame of microtubule concept and the importance of lipid rafts and channels in membranes is also discussed.

scholarly journals A Proposed Insight into the Anti-viral Potential of Silver Nanoparticles against Novel Coronavirus Disease (COVID-19)

2021 ◽  
pp. 79-93
Author(s):  
Murad Anvarbekovich Magomedov ◽  
Nuri Ruslanovich Shebzukhov ◽  
Tabarik Rustamovna Timerbulatova ◽  
Elvin Makhir ogly Amrakhov ◽  
Madina Elbrusovna Adzhieva ◽  
...  
Keyword(s):  
Silver Nanoparticles ◽  
Density Distribution ◽  
Electron Density ◽  
Molecular Orbital ◽  
Quantum Chemical ◽  
Electron Density Distribution ◽  
Stable Complex ◽  
Chemical Modeling ◽  
Novel Coronavirus ◽  
Insight Into

This article presents a proposed insight into the anti-viral potential of silver nanoparticles against novel coronavirus disease (COVID-19). Possible mechanisms of influence of silver nanoparticles on the coronavirus are considered. Models of nanosilver complexes with spike protein of coronavirus amino acids were constructed using computer quantum-chemical modeling. The values of electron density distribution, highest occupied molecular orbital, lowest unoccupied molecular orbital and electron density distribution gradient for each constructed model are obtained. Analysis of the obtained data showed that the most energy-efficient interaction is the formation of the "tryptophan–nanosilver" complex (E= - 5856.83 kkal/mol). According to the results of quantum chemical calculations, the most stable complex is the "cysteine– Ag nanoparticles" complex (ΔE = 0.16 a. u.).

Perturbation theory of substituent effect. Importance of the field effect in transmission of the substituent effect

1980 ◽  
Vol 45 (6) ◽  
pp. 1655-1661 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Perturbation Theory ◽  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Field Effect ◽  
Adequate Description ◽  
Meta Position ◽  
Unsaturated Carboxylic Acids

Various quantum chemical approaches to the problem of transmission of the substituent effect were compared. It was shown that inclusion of the electronic repulsion (field effect) was necessary to give a true picture of differences in ρ constants for reactions of the cis and trans isomers of substituted unsaturated carboxylic acids; the same holds for an adequate description of transmission of the substituent effect from the meta position on a given skeleton.

World of van der Waals Species

1993 ◽  
Vol 58 (7) ◽  
pp. 1465-1475
Author(s):  
Pavel Hobza ◽  
Rudolf Zahradník
Keyword(s):  
Chemical Treatment ◽  
Quantum Chemical ◽  
Van Der Waals ◽  
Real Challenge

Van der Waals species (molecules, ions, radicals) attract the attention of chemists, chemical physicists and molecular biologists. Study of these systems presents a real challenge for both experimentalists and theorists. The main features of the contemporary possibilities for quantum chemical treatment are illustrated mostly on systems studied in the authors' laboratory. Prospects in the area are briefly outlined.

scholarly journals Systemic Lupus Erythematosus before and after COVID-19 Lockdown: How the Perception of Disease Changes through the Lenses of Narrative Medicine

Healthcare ◽  
2021 ◽  
Vol 9 (6) ◽  
pp. 726
Author(s):  
Fulvia Ceccarelli ◽  
Venusia Covelli ◽  
Giulio Olivieri ◽  
Francesco Natalucci ◽  
Fabrizio Conti
Keyword(s):  
Systemic Lupus Erythematosus ◽  
Lupus Erythematosus ◽  
Narrative Medicine ◽  
Good Control ◽  
Final Analysis ◽  
Point Of View ◽  
Systemic Lupus ◽  
Before And After ◽  
Text Content ◽  
Insight Into

Background: The COVID-19 pandemic contributes to the burden of living with different diseases, including Systemic Lupus Erythematosus (SLE). We described, from a narrative point of view, the experiences and perspectives of Italian SLE adults during the COVID-19 emergency, by distinguishing the illness experience before and after the lockdown. Methods: Fifteen patients were invited to participate. Illness narratives were collected between 22 and 29 March 2020 using a written modality to capture patients’ perspectives before and after the COVID-19 lockdown. We performed a two-fold analysis of collected data by distinguishing three narrative types and a qualitative analysis of content to identify the relevant themes and sub-themes reported. Results: Eight narratives included in the final analysis (mean length 436.9 words) have been written by eight females (mean age 43.3 ± 9.9 years, mean disease duration 13.1 ± 7.4 years). Six patients provided a quest narrative, one a chaos and the remaining one a restitution narrative. By text content analysis, we identified specific themes, temporally distinct before and after the lockdown. Before COVID-19, all the patients referred to a good control of disease, however the unexpected arrival of the COVID-19 emergency broke a balance, and patients perceived the loss of health status control, with anxiety and stress. Conclusions: We provided unique insight into the experiences of people with SLE at the time of COVID-19, underlining the perspective of patients in relation to the pandemic.

scholarly journals Can Economic Factors Improve Momentum Trading Strategies? The Case of Managed Futures during the COVID-19 Pandemic

Economies ◽  
2021 ◽  
Vol 9 (2) ◽  
pp. 86
Author(s):  
Renata Guobužaitė ◽  
Deimantė Teresienė
Keyword(s):  
Financial Markets ◽  
Risk Premium ◽  
Trading Strategies ◽  
Economic Factors ◽  
Momentum Strategies ◽  
New Approach ◽  
Managed Futures ◽  
Asset Classes ◽  
Momentum Trading ◽  
Insight Into

Systematic momentum trading is a prevalent risk premium strategy in different portfolios. This paper focuses on the performance of the managed futures strategy based on the momentum signal across different economic regimes, focusing on the COVID-19 pandemic period. COVID-19 had a solid but short-lived impact on financial markets, and therefore gives a unique insight into momentum strategies’ performance during such critical moments of market stress. We offer a new approach to implementing momentum strategies by adding macroeconomic variables to the model. We test a managed futures strategy’s performance with a well-diversified futures portfolio across different asset classes. The research concludes that constructing a portfolio based on academically/economically sound momentum signals with its allocation timing based on broader economic factors significantly improves managed futures strategies and adds significant diversification benefits to the investors’ portfolios.

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