scholarly journals A Never-Ending Conformational Story of the Quercetin Molecule: Quantum-Mechanical Investigation of the O3′H and O4′H Hydroxyl Groups Rotations

2020 ◽  
Vol 10 (3) ◽  
pp. 1147 ◽  
Author(s):  
Ol’ha O. Brovarets’ ◽  
Dmytro M. Hovorun
Keyword(s):  
Chemical Structure ◽  
Degrees Of Freedom ◽  
Transition States ◽  
Conformational Mobility ◽  
Hydroxyl Groups ◽  
Hydrogen Atoms ◽  
Physico Chemical ◽  
Mechanical Investigation ◽  
Van Der Waals Contacts ◽  
Three Degrees Of Freedom

The quercetin molecule is known to be an effective pharmaceutical compound of a plant origin. Its chemical structure represents two aromatic A and B rings linked through the C ring containing oxygen and five OH hydroxyl groups attached to the 3, 3′, 4′, 5, and 7 positions. In this study, a novel conformational mobility of the quercetin molecule was explored due to the turnings of the O3′H and O4′H hydroxyl groups, belonging to the B ring, around the exocyclic C-O bonds. It was established that the presence of only three degrees of freedom of the conformational mobility of the O3′H and O4′H hydroxyl groups is connected with their concerted behavior, which is controlled by the non-planar (in the case of the interconverting planar conformers) or locally non-planar (in other cases) TSsO3′H/O4′H transition states, in which O3′H and O4′H hydroxyl groups are oriented by the hydrogen atoms towards each other. We also explored the number of the physico-chemical and electron-topological characteristics of all intramolecular-specific contacts—hydrogen bonds and attractive van der Waals contacts at the conformers and also at the transition states. Long-terms perspectives for the investigations of the structural bases of the biological activity of this legendary molecule have been shortly described.

Study of Physico-chemical Characteristics and Pharmacological Effects of 1-Ethyl-Salicyldene-bis-Ethylene-Diamine and Its Complex with Mn(II)

2019 ◽  
Vol 70 (7) ◽  
pp. 2534-2537
Author(s):  
Gladiola Tantaru ◽  
Mihai Apostu ◽  
Antonia Poiata ◽  
Mihai Nichifor ◽  
Nela Bibire ◽  
...  
Keyword(s):  
Schiff Base ◽  
Chemical Structure ◽  
Antimicrobial Activities ◽  
Ethylene Diamine ◽  
Chemical Characteristics ◽  
Gram Negative Bacteria ◽  
Pharmacological Effects ◽  
Physico Chemical ◽  
Anti Inflammatory ◽  
Inflammatory Effect

The paper presents the synthesis of a new complex combination of a Bis-Schiff base with Mn(II) ions with great potential for antimicrobial and anti-inflammatory activity. A new complex of the Salen-type ligand, 1-ethyl-salicylidene-bis-ethylene diamine was synthetized using Mn(II) ions. The chemical structure was confirmed through 1H-NMR and IR spectroscopy. The antimicrobial activities of the Bis-Schiff base and its complex were tested in comparison with Ampicillin, Chloramphenicol, Tetracycline, Ofloxacin and Nystatin. Those compounds were found to be active against Gram-positive or Gram-negative bacteria, and had an anti-inflammatory effect comparable to that of Indomethacin.

scholarly journals Active Disturbance Rejection for a Three Degrees of Freedom Gyroscope

2018 ◽  
Vol 51 (13) ◽  
pp. 372-377 ◽  
Author(s):  
Juan E. Andrade García ◽  
Alejandra Ferreira de Loza ◽  
Luis T. Aguilar ◽  
Ramón I. Verdés
Keyword(s):  
Disturbance Rejection ◽  
Degrees Of Freedom ◽  
Active Disturbance Rejection ◽  
Three Degrees Of Freedom

scholarly journals Reactivity of Aliphatic and Phenolic Hydroxyl Groups in Kraft Lignin towards 4,4′ MDI

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2131
Author(s):  
Leonardo Dalseno Antonino ◽  
Júlia Rocha Gouveia ◽  
Rogério Ramos de Sousa Júnior ◽  
Guilherme Elias Saltarelli Garcia ◽  
Luara Carneiro Gobbo ◽  
...  
Keyword(s):  
Experimental Work ◽  
Chemical Structure ◽  
31P Nmr ◽  
Kraft Lignin ◽  
Hydroxyl Group ◽  
Hydroxyl Groups ◽  
Diphenylmethane Diisocyanate ◽  
Complex Chemical ◽  
Heterogeneous Reactivity ◽  
Phenolic Hydroxyl Groups

Several efforts have been dedicated to the development of lignin-based polyurethanes (PU) in recent years. The low and heterogeneous reactivity of lignin hydroxyl groups towards diisocyanates, arising from their highly complex chemical structure, limits the application of this biopolymer in PU synthesis. Besides the well-known differences in the reactivity of aliphatic and aromatic hydroxyl groups, experimental work in which the reactivity of both types of hydroxyl, especially the aromatic ones present in syringyl (S-unit), guaiacyl (G-unit), and p-hydroxyphenyl (H-unit) building units are considered and compared, is still lacking in the literature. In this work, the hydroxyl reactivity of two kraft lignin grades towards 4,4′-diphenylmethane diisocyanate (MDI) was investigated. 31P NMR allowed the monitoring of the reactivity of each hydroxyl group in the lignin structure. FTIR spectra revealed the evolution of peaks related to hydroxyl consumption and urethane formation. These results might support new PU developments, including the use of unmodified lignin and the synthesis of MDI-functionalized biopolymers or prepolymers.

scholarly journals Preparation and Antimicrobial Activity of Chitosan and Its Derivatives: A Concise Review

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3694
Author(s):  
Luminita Georgeta Confederat ◽  
Cristina Gabriela Tuchilus ◽  
Maria Dragan ◽  
Mousa Sha’at ◽  
Oana Maria Dragostin
Keyword(s):  
Antimicrobial Activity ◽  
Low Cost ◽  
Hydroxyl Groups ◽  
Pharmacological Properties ◽  
Natural Polymers ◽  
Economic Sectors ◽  
Physico Chemical ◽  
Long Time ◽  
Resistant Strains ◽  
Strength And Durability

Despite the advantages presented by synthetic polymers such as strength and durability, the lack of biodegradability associated with the persistence in the environment for a long time turned the attention of researchers to natural polymers. Being biodegradable, biopolymers proved to be extremely beneficial to the environment. At present, they represent an important class of materials with applications in all economic sectors, but also in medicine. They find applications as absorbers, cosmetics, controlled drug delivery, tissue engineering, etc. Chitosan is one of the natural polymers which raised a strong interest for researchers due to some exceptional properties such as biodegradability, biocompatibility, nontoxicity, non-antigenicity, low-cost and numerous pharmacological properties as antimicrobial, antitumor, antioxidant, antidiabetic, immunoenhancing. In addition to this, the free amino and hydroxyl groups make it susceptible to a series of structural modulations, obtaining some derivatives with different biomedical applications. This review approaches the physico-chemical and pharmacological properties of chitosan and its derivatives, focusing on the antimicrobial potential including mechanism of action, factors that influence the antimicrobial activity and the activity against resistant strains, topics of great interest in the context of the concern raised by the available therapeutic options for infections, especially with resistant strains.

scholarly journals Cyclic Deformation of Microcantilevers Using In-Situ Micromanipulation

2021 ◽  
Author(s):  
A. H. S. Iyer ◽  
M. H. Colliander
Keyword(s):  
Degrees Of Freedom ◽  
Focused Ion Beam ◽  
Ion Beam ◽  
Structural Components ◽  
Cyclic Testing ◽  
Phase Boundaries ◽  
Bulk Specimen ◽  
Arbitrary Position ◽  
Three Degrees Of Freedom

Abstract Background The trend in miniaturisation of structural components and continuous development of more advanced crystal plasticity models point towards the need for understanding cyclic properties of engineering materials at the microscale. Though the technology of focused ion beam milling enables the preparation of micron-sized samples for mechanical testing using nanoindenters, much of the focus has been on monotonic testing since the limited 1D motion of nanoindenters imposes restrictions on both sample preparation and cyclic testing. Objective/Methods In this work, we present an approach for cyclic microcantilever bending using a micromanipulator setup having three degrees of freedom, thereby offering more flexibility. Results The method has been demonstrated and validated by cyclic bending of Alloy 718plus microcantilevers prepared on a bulk specimen. The experiments reveal that this method is reliable and produces results that are comparable to a nanoindenter setup. Conclusions Due to the flexibility of the method, it offers straightforward testing of cantilevers manufactured at arbitrary position on bulk samples with fully reversed plastic deformation. Specific microstructural features, e.g., selected orientations, grain boundaries, phase boundaries etc., can therefore be easily targeted.

scholarly journals Galloping Stability and Wind Tunnel Test of Iced Quad Bundled Conductors considering Wake Effect

2020 ◽  
Vol 2020 ◽  
pp. 1-15
Author(s):  
Xiaohui Liu ◽  
Ming Zou ◽  
Chuan Wu ◽  
Mengqi Cai ◽  
Guangyun Min ◽  
...  
Keyword(s):  
Wind Tunnel ◽  
Transmission Lines ◽  
Degrees Of Freedom ◽  
Wind Tunnel Test ◽  
Aerodynamic Coefficients ◽  
Wake Effect ◽  
Aerodynamic Coefficient ◽  
Set Up ◽  
The Stability ◽  
Three Degrees Of Freedom

A new quad bundle conductor galloping model considering wake effect is proposed to solve the problem of different aerodynamic coefficients of each subconductor of iced quad bundle conductor. Based on the quasistatic theory, a new 3-DOF (three degrees of freedom) galloping model of iced quad bundle conductors is established, which can accurately reflect the energy transfer and galloping of quad bundle conductor in three directions. After a series of formula derivations, the conductor stability judgment formula is obtained. In the wind tunnel test, according to the actual engineering situation, different variables are set up to accurately simulate the galloping of iced quad bundle conductor under the wind, and the aerodynamic coefficient is obtained. Finally, according to the stability judgment formula of this paper, calculate the critical wind speed of conductor galloping through programming. The dates of wind tunnel test and calculation in this paper can be used in the antigalloping design of transmission lines.

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