Detection of Viruses: insides of antibody-antigen interactions and Multifunctional Lab-On-particle for SARS CoV-2 detection

Coronaviruses ◽  
2021 ◽  
Vol 02 ◽  
Author(s):  
Martin Amé ◽  
Esraa Samy Abu Serea ◽  
Ahmed Esmail Shalan ◽  
A. Guillermo Bracamonte
Keyword(s):  
Fast Response ◽  
Clinical Analysis ◽  
New Drugs ◽  
Detection Systems ◽  
Current State ◽  
History Of ◽  
Non Covalent Interactions ◽  
Genomic Factor ◽  
New Treatments ◽  
Covalent Interactions

: The design of new Drugs, Molecules, Nano-, and Microstructures for targeted applications along the pass of the time within the history of Chemistry and Clinical Analysis showed to be of high impact on Life Sciences. In this context, and mainly for the actual Corona Virus Pandemic status, it should be highlighted the importance of a fast response. Thus, the developments of differents approaches looking for improved and higher sensitive solutions in the Biodetection field accompanied with new treatments of SARS CoV-2 are required. In this way, in this short communication based on the latest Research publications it was afforded and discussed the following topics: i) the importance of non-covalent interactions from antibody-antigen recognition events, ii) the genomic factor, and iii) the use of non-covalent interactions in different Optical detection systems and Lab-On particles. Moreover, it was afforded the theme related with the importance of new treatments in progress, such development of new vaccines; and current state of the pandemic situation. So, it was discussed and stimulated the improvement of innovative Multifunctional Nanophotonic approaches intended for SARS CoV-2 detection accompanied with potential targeted treatments.

scholarly journals A IMPORTÂNCIA DAS CUMARINAS PARA A QUÍMICA MEDICINAL E O DESENVOLVIMENTO DE COMPOSTOS BIOATIVOS NOS ÚLTIMOS ANOS

Química Nova ◽  
2020 ◽  
Author(s):  
Daiana Franco ◽  
Thiago Pereira ◽  
Felipe Vitorio ◽  
Nathalia Nadur ◽  
Renata Lacerda ◽  
...  
Keyword(s):  
Chemical Space ◽  
Biological Activities ◽  
Research Projects ◽  
Wide Range ◽  
Non Covalent Interactions ◽  
Iupac Nomenclature ◽  
Living Organisms ◽  
Coumarin Compounds ◽  
New Treatments ◽  
Covalent Interactions

Coumarins are natural products characterized as 2H-chromen-2-one, according to IUPAC nomenclature, largely distributed in plants, as well as, in species of fungi and bacteria. Nowadays, many synthetic procedures allow the discovery of coumarins with expanded chemical space. The ability to exert non-covalent interactions with many enzymes an receptors in living organisms lead the coumarins to exhibit a wide range of biological activities and applications. Then, this manuscript provides an overview of the use of coumarin compounds in medicinal chemistry in treating many diseases. Important examples of the last years have been selected concerning the activities of coumarins as anticoagulant, anticancer, antioxidant, antiviral, antidiabetics, anti-inflammatory, antibacterial, antifungal, and anti-neurodegenerative agents. Thus, this work aims at contributing to the development of new rational research projects searching for new treatments and bioactive compounds for many pathologies using coumarin derivatives.

scholarly journals Targeted Oxidation Strategy (TOS) for Potential Inhibition of Coronaviruses by Disulfiram — a 70-Year Old Anti-Alcoholism Drug

2020 ◽  
Author(s):  
Luyan Xu ◽  
Jiahui Tong ◽  
Yiran Wu ◽  
Suwen Zhao ◽  
Bo-Lin Lin
Keyword(s):  
Clinical Trial ◽  
New Drugs ◽  
Phase Iii ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Phase Iii Clinical Trial ◽  
Drug Candidates ◽  
Thiol Proteases ◽  
Non Covalent Interactions ◽  
Covalent Interactions

<p>In the new millennium, the outbreak of new coronavirus has happened three times: SARS-CoV, MERS-CoV, and 2019-nCoV. Unfortunately, we still have no pharmaceutical weapons against the diseases caused by these viruses. The pandemic of 2019-nCoV reminds us of the urgency to search new drugs with totally different mechanism that may target the weaknesses specific to coronaviruses. Herein, we disclose a new targeted oxidation strategy (TOS II) leveraging non-covalent interactions potentially to oxidize and inhibit the activities of cytosolic thiol proteins via thiol/thiolate oxidation to disulfide (TOD). Quantum mechanical calculations show encouraging results supporting the feasibility to selectively oxidize thiol of targeted proteins via TOS II even in relatively reducing cytosolic microenvironments. Molecular docking against the two thiol proteases M<sup>pro</sup> and PL<sup>pro</sup> of 2019-nCoV provide evidence to support a TOS II mechanism for two experimentally identified anti-2019-nCoV disulfide oxidants: disulfiram and PX-12. Remarkably, disulfiram is an anti-alcoholism drug approved by FDA 70 years ago, thus it can be immediately used in phase III clinical trial for anti-2019-nCoV treatment. Finally, a preliminary list of promising TOS II drug candidates targeting the two thiol proteases of 2019-nCoV are proposed upon virtual screening of 32143 disulfides.</p>

scholarly journals Targeted Oxidation Strategy (TOS) for Potential Inhibition of Coronaviruses by Disulfiram — a 70-Year Old Anti-Alcoholism Drug

2020 ◽  
Author(s):  
Luyan Xu ◽  
Jiahui Tong ◽  
Yiran Wu ◽  
Suwen Zhao ◽  
Bo-Lin Lin
Keyword(s):  
Clinical Trial ◽  
New Drugs ◽  
Phase Iii ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Phase Iii Clinical Trial ◽  
Drug Candidates ◽  
Thiol Proteases ◽  
Non Covalent Interactions ◽  
Covalent Interactions

<p>In the new millennium, the outbreak of new coronavirus has happened three times: SARS-CoV, MERS-CoV, and 2019-nCoV. Unfortunately, we still have no pharmaceutical weapons against the diseases caused by these viruses. The pandemic of 2019-nCoV reminds us of the urgency to search new drugs with totally different mechanism that may target the weaknesses specific to coronaviruses. Herein, we disclose a new targeted oxidation strategy (TOS II) leveraging non-covalent interactions potentially to oxidize and inhibit the activities of cytosolic thiol proteins via thiol/thiolate oxidation to disulfide (TOD). Quantum mechanical calculations show encouraging results supporting the feasibility to selectively oxidize thiol of targeted proteins via TOS II even in relatively reducing cytosolic microenvironments. Molecular docking against the two thiol proteases M<sup>pro</sup> and PL<sup>pro</sup> of 2019-nCoV provide evidence to support a TOS II mechanism for two experimentally identified anti-2019-nCoV disulfide oxidants: disulfiram and PX-12. Remarkably, disulfiram is an anti-alcoholism drug approved by FDA 70 years ago, thus it can be immediately used in phase III clinical trial for anti-2019-nCoV treatment. Finally, a preliminary list of promising TOS II drug candidates targeting the two thiol proteases of 2019-nCoV are proposed upon virtual screening of 32143 disulfides.</p>

NON COVALENT INTERACTIONS IN LARGE DIAMONDOID DIMERS IN THE GAS PHASE - A MICROWAVE STUDY

2017 ◽  
Author(s):  
Cristobal Perez ◽  
Melanie Schnell ◽  
Peter Schreiner ◽  
Norbert Mitzel ◽  
Yury Vishnevskiy ◽  
...  
Keyword(s):  
Gas Phase ◽  
Non Covalent Interactions ◽  
Covalent Interactions

What's the Message of Architecture?

2014 ◽  
pp. 126-136
Author(s):  
Аndrey G. Velikanov
Keyword(s):  
Separate Entity ◽  
Aesthetic Value ◽  
Current State ◽  
Entire Complex ◽  
History Of ◽  
The Aesthetic

Considers the aspects of architecture as a language able to express the current state and to prophetically indicate the upcoming changes. The aesthetic value of a construction cannot be perceived just as a separate entity, but it can be cognized in the context and not only a visual one, in space. It is necessary to see the entire complex of the accompanying phenomena, all the flow of the unfolding metaphors and values. In the model in view the figure of the author-creator must be reconsidered as no longer conforming to today's reality. The development of the Stalinist Empire style, as well as its transformations, is considered as one of the specific phenomena in the history of well-known constructions

Vapour Pressure Isotope Effect on Evaporation from Pure Organic Phases - a PIMD Approach

2020 ◽  
Author(s):  
Luis Vasquez ◽  
Agnieszka Dybala-Defratyka
Keyword(s):  
Path Integral ◽  
Vapour Pressure ◽  
Density Functional ◽  
Isotope Effects ◽  
Tight Binding ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Special Importance ◽  
Non Covalent Interactions ◽  
Covalent Interactions

<p></p><p>Very often in order to understand physical and chemical processes taking place among several phases fractionation of naturally abundant isotopes is monitored. Its measurement can be accompanied by theoretical determination to provide a more insightful interpretation of observed phenomena. Predictions are challenging due to the complexity of the effects involved in fractionation such as solvent effects and non-covalent interactions governing the behavior of the system which results in the necessity of using large models of those systems. This is sometimes a bottleneck and limits the theoretical description to only a few methods.<br> In this work vapour pressure isotope effects on evaporation from various organic solvents (ethanol, bromobenzene, dibromomethane, and trichloromethane) in the pure phase are estimated by combining force field or self-consistent charge density-functional tight-binding (SCC-DFTB) atomistic simulations with path integral principle. Furthermore, the recently developed Suzuki-Chin path integral is tested. In general, isotope effects are predicted qualitatively for most of the cases, however, the distinction between position-specific isotope effects observed for ethanol was only reproduced by SCC-DFTB, which indicates the importance of using non-harmonic bond approximations.<br> Energy decomposition analysis performed using the symmetry-adapted perturbation theory (SAPT) revealed sometimes quite substantial differences in interaction energy depending on whether the studied system was treated classically or quantum mechanically. Those observed differences might be the source of different magnitudes of isotope effects predicted using these two different levels of theory which is of special importance for the systems governed by non-covalent interactions.</p><br><p></p>

ORGANOPHOSPHORUS NEUROTOXINS

2020 ◽  
Author(s):  
Mariya Andriyanova ◽  
Aslanli Aslanli ◽  
Nataliya Basova ◽  
Viktor Bykov ◽  
Sergey Varfolomeev ◽  
...  
Keyword(s):  
Crop Protection ◽  
Chemical Warfare Agents ◽  
Agricultural Crop ◽  
Current State ◽  
Physicochemical Biology ◽  
Chemical Agents ◽  
Warfare Agents ◽  
History Of ◽  
Physicochemical Methods ◽  
State Of Research

The collective monograph is devoted to discussing the history of creation, studying the properties, neutralizing and using organophosphorus neurotoxins, which include chemical warfare agents, agricultural crop protection chemical agents (herbicides and insecticides) and medicines. The monograph summarizes the results of current scientific research and new prospects for the development of this field of knowledge in the 21st century, including the use of modern physicochemical methods for experimental study and theoretical analysis of biocatalysis and its mechanisms based on molecular modeling with supercomputer power. The book is intended for specialists who are interested in the current state of research in the field of organophosphorus neurotoxins. The monograph will be useful for students, graduate students, researchers specializing in the field of physical chemistry, physicochemical biology, chemical enzymology, toxicology, biochemistry, molecular biology and genetics, biotechnology, nanotechnology and biomedicine.

Young Scholars Conference “Slavic World: Commonality and Diversity”. 21–22 May 2019. Session “Linguistics”

2019 ◽  
Vol 14 (1-2) ◽  
pp. 295-297
Author(s):  
Sergej A. Borisov
Keyword(s):  
Czech Republic ◽  
Middle Ages ◽  
The Czech Republic ◽  
International Context ◽  
Slavic Languages ◽  
Russian Academy Of Sciences ◽  
Current State ◽  
Wide Range ◽  
History Of ◽  
Academy Of Sciences

For more than twenty years, the Institute of Slavic Studies of the Russian Academy of Sciences celebrates the Day of Slavic Writing and Culture with a traditional scholarly conference.”. Since 2014, it has been held in the young scholars’ format. In 2019, participants from Moscow, St. Petersburg, Kazan, Togliatti, Tyumen, Yekaterinburg, and Rostov-on-Don, as well as Slovakia, the Czech Republic, Hungary, and Romania continued this tradition. A wide range of problems related to the history of the Slavic peoples from the Middle Ages to the present time in the national, regional and international context were discussed again. Participants talked about the typology of Slavic languages and dialects, linguo-geography, socio- and ethnolinguistics, analyzed formation, development, current state, and prospects of Slavic literatures, etc.

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