scholarly journals Computational studies on Emodin (C15H10O5) from Methanol extract of Pteridium acquilinum leaves

2021 ◽  
pp. 360-384
Author(s):  
M. E Khan ◽  
E. E. Etim ◽  
V. J Anyam ◽  
A Abel ◽  
I. G Osigbemhe ◽  
...  
Keyword(s):  
Cross Sections ◽  
Chemical Structure ◽  
Dipole Moments ◽  
New Drugs ◽  
Electronic Charge ◽  
Computational Studies ◽  
Charge Densities ◽  
Ir Frequencies ◽  
First Time ◽  
Layer Chromatography

This research isolates, characterizes, and studies the computational and frequency calculations of emodin, extracted from the leaf extract of Pteridium acquilinum leaves using methanol. Vacuum liquid and tin layer Chromatography was used for the purification of the molecule. The (VLC purified), fraction was analyzed by Nuclear magnetic resonance (NMR) and the chemical structure of the compound isolated (anthraquinone), was confirmed by 1H & 13C-NMR analyses  as emodin (C15H10O5). Computational and frequency studies have been done on the isolated molecule. Optimized geometry, IR frequencies, Bond distances (R) and angles (A), Dipole moments and other parameters have been computationally determined for the isolated molecule from quantum chemical calculations using the GAUSSIAN 09 retinue programs. Experimentally determined and computationally measured IR frequencies agree perfectly with each other. Computational studies can be used to predict unobserved chemical phenomena like design of new drugs and materials such as the positions of constituent atoms in relationship to their relative and absolute energies, electronic charge densities, dipoles, higher multiple moments, vibrational frequencies, relativity or other spectroscopic quantities and cross sections for collision with other molecules. This is the first time this anthraquinone, [emodin], with most of the parameters examined is reported from P. aquilinum.

Pharmacognostic studies of Morinda brevipes S. Y. Hu

2019 ◽  
Vol 48 (3) ◽  
pp. 401-407
Author(s):  
Rong Li ◽  
Xiaojing Lin ◽  
Genqiu Tang ◽  
Junni Li ◽  
Dong Wang ◽  
...  
Keyword(s):  
Calcium Oxalate ◽  
Transverse Section ◽  
Volatile Oils ◽  
Needle Crystal ◽  
Cork Cell ◽  
Registration Number ◽  
Phytochemical Studies ◽  
First Time ◽  
Layer Chromatography ◽  
Inequality Type

DNA barcoding of ITS and psbA-trnH regions, histochemistry as well as thin layer chromatography (TLC) of Morinda brevipes S.Y. Hu were analyzed. Transverse section of root revealed the presence of cortex, xylem, cork cell, stone cells, and calcium oxalate sandy crystal. The lower epidermis cells showed many stoma in paracytic or inequality type. Spiral vessel and tiny calcium oxalate needle crystal usually appeared in the powder. TLC showed the presence of emodin in M. brevipes. Phytochemical studies revealed the existence of carbohydrates, saponins, tannins, flavones, anthraquinones, alkaloids and volatile oils. The ITS and psbAtrnH sequences were found for the first time which were submitted to NCBI to obtain the GenBank registration number. This study might play an important role in the identification, and utilization of M. brevipes for various purposes.

scholarly journals Cathepsin L plays a key role in SARS-CoV-2 infection in humans and humanized mice and is a promising target for new drug development

2021 ◽  
Vol 6 (1) ◽  
Author(s):  
Miao-Miao Zhao ◽  
Wei-Li Yang ◽  
Fang-Yuan Yang ◽  
Li Zhang ◽  
Wei-Jin Huang ◽  
...  
Keyword(s):  
Drug Development ◽  
Cathepsin L ◽  
Human Cells ◽  
New Drugs ◽  
Disease Course ◽  
Promising Target ◽  
First Time

AbstractTo discover new drugs to combat COVID-19, an understanding of the molecular basis of SARS-CoV-2 infection is urgently needed. Here, for the first time, we report the crucial role of cathepsin L (CTSL) in patients with COVID-19. The circulating level of CTSL was elevated after SARS-CoV-2 infection and was positively correlated with disease course and severity. Correspondingly, SARS-CoV-2 pseudovirus infection increased CTSL expression in human cells in vitro and human ACE2 transgenic mice in vivo, while CTSL overexpression, in turn, enhanced pseudovirus infection in human cells. CTSL functionally cleaved the SARS-CoV-2 spike protein and enhanced virus entry, as evidenced by CTSL overexpression and knockdown in vitro and application of CTSL inhibitor drugs in vivo. Furthermore, amantadine, a licensed anti-influenza drug, significantly inhibited CTSL activity after SARS-CoV-2 pseudovirus infection and prevented infection both in vitro and in vivo. Therefore, CTSL is a promising target for new anti-COVID-19 drug development.

The Mechanics of the Secondary Flows of Viscoelastic Fluids in Non-Circular Straight Tubes and the Mean Transversal Field in Pulsating Flows

2000 ◽  
Author(s):  
Dennis A. Siginer ◽  
Mario F. Letelier
Keyword(s):  
Secondary Flow ◽  
Cross Sections ◽  
Viscoelastic Fluids ◽  
Secondary Flows ◽  
Novel Approach ◽  
Transversal Field ◽  
Time Domains ◽  
Viscoelastic Liquids ◽  
First Time ◽  
Secondary Flow Field

Abstract A survey of secondary flows of viscoelastic liquids in straight tubes is given including recent work pointing at striking analogies with transversal deformations associated with the simple shearing of solid materials. The importance and implications of secondary flows of viscoelastic fluids in heat transfer enhancement are explored together with the difficulties in detecting weak secondary flows (dilute, weakly viscoelastic solutions) in a laboratory setting. Recent new work by the author and colleagues which explores for the first time the structure of the secondary flow field in the pulsating flow of a constitutively nonlinear simple fluid, whose structure is defined by a series of nested integrals over semi-infinite time domains, in straight tubes of arbitrary cross-sections is summarized. The transversal field arises at the second order of the perturbation of the nonlinear constitutive structure, and is driven by first order terms which define the linearly viscoelastic longitudinal flow in the hierarchy of superposed linear flows stemming from the perturbation of the constitutive structure. Arbitrary conduit contours are obtained through a novel approach to the concept of domain perturbation. Time averaged, mean secondary flow streamline contours are presented for the first time for triangular, square and hexagonal pipes.

MICROSCOPIC CHANGES IN THE INTERNAL ORGANS OF WHITE MICE DURING EXPERIMENTAL IRON (IV) CLATHROCHELATE TOXICOSIS

2021 ◽  
Vol 12 (4) ◽  
Author(s):  
B. V. Borysevych ◽  
◽  
V. V. Lisova ◽  
I. M. Derkach ◽  
S. S. Derkach ◽  
...  
Keyword(s):  
Biological Response ◽  
Organ Damage ◽  
The Body ◽  
New Drugs ◽  
Laboratory Animals ◽  
Internal Organs ◽  
Experimental Drug ◽  
Liver And Kidney ◽  
Preclinical And Clinical Studies ◽  
First Time

Iron (IV) clathrochelate based on a macrobicyclic ligand of the hexahydrazide type is a unique compound that contains iron in a rare high valence IV. Preclinical and clinical studies of this complex, which were started for the first time in Ukraine, have an important theoretical and practical consequence as this complex can be recommended as an active substance in iron-containing drugs with antianemic action. In conducting preclinical studies of new drugs, pathomorphological studies are important because they are a necessary step in studying the biological response of animals to the action of test substances. It was found that some pathological changes develop in the body of white mice under conditions of experimental acute and chronic iron (IV) clathrochelate intoxication. They correlated with the dose of the test compound. During chronic intoxication, the microscopic changes in the liver and kidney of white mice treated with iron (IV) clathrochelate at a dose of 1/10 DL50 were similar to the microscopic changes in the liver and kidney of mice treated with the experimental drug at a dose of 1/5 DL50. However, the severity of these changes was lower, reflecting a lower degree of organ damage. In the myocardium of mice treated with iron (IV) clathrochelate at a dose of 1/5 DL50 on the 10th day, as in acute iron (IV) clathrochelate poisoning, only edema was recorded. The prospects for further research are the study of microscopic changes in the organs of laboratory animals of other species during experimental iron (IV) clathrochelate toxicosis.

First-principles investigation of the electronic band structures and optical properties of quaternary ABaMQ4 (A = Rb, Cs; M = P, V; and Q = S) metal chalcogenides

2018 ◽  
Vol 32 (30) ◽  
pp. 1850337
Author(s):  
Shahid Ullah ◽  
Hayat Ullah ◽  
Abdullah Yar ◽  
Sikander Azam ◽  
A. Laref
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Correlation Energy ◽  
Electronic Charge ◽  
Electromagnetic Spectrum ◽  
Metal Chalcogenides ◽  
Electronic Band ◽  
Charge Densities ◽  
Electronic Band Structures

In this paper, we study the optoelectronic properties of quaternary metal chalcogenide semiconductor ABaMQ4 (A = Rb, Cs; M = P, V; and Q = S) compounds using state-of-the-art density functional theory (DFT) with TB-mBJ approximation for the treatment of exchange-correlation energy. In particular, the electronic and optical properties of the relaxed geometries of these compounds are investigated. Our first-principles ab-initio calculations show that the CsBaPS4 and RbBaPS4 compounds have direct bandgaps whereas the CsBaVS4 compound exhibits indirect bandgap nature. Importantly, the theoretically calculated values of the bandgaps of the compounds are consistent with experiment. Furthermore, our analysis of the electronic charge densities of these compounds indicates that the above quaternary chalcogenides have mixed covalent and ionic bonding characters. The effective masses of these compounds are also calculated which provide very useful information about the band structure and transport characteristics of the investigated compounds. Similarly, high absorptivity in the visible and ultraviolet regions of the electromagnetic spectrum possibly predicts and indicates the importance of these materials for potential optoelectronic applications in this range.

scholarly journals SYNTHESIS OF AN AZIDE–THIOL LINKER FOR HETEROGENEOUS POLYMER FUNCTIONALIZATION VIA THE “CLICK” REACTION

2018 ◽  
Vol 55 (1B) ◽  
pp. 152
Author(s):  
Thuy Thu Truong
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Click Reaction ◽  
Proton Nuclear Magnetic Resonance ◽  
Reaction Yield ◽  
Reaction Conditions ◽  
Click Reactions ◽  
Heterogeneous Polymer ◽  
Ft Ir ◽  
First Time ◽  
Layer Chromatography

In this study, the synthesis of a telechelic linker bearing both azide and thiol functional groups was described. The reaction conditions were investigated to optimize the reaction yield. The product was analyzed using thin layer chromatography (TLC) and proton nuclear magnetic resonance (1H NMR). The employment of the obtained azide–thiol linker in heterogeneous polymer “click” functionalization was demonstrated for the first time, which was monitored by an online FT–IR method. The obtained telechelic azide–thiol linker is envisioned to be useful chemical tools to link macromolecular chains via orthogonal click reactions.

scholarly journals Performance Evaluation of a Nanomaterial-Based Thermoelectric Generator with Tapered Legs

2020 ◽  
Vol 7 ◽  
pp. 48-54
Author(s):  
Marilyn A. Ebiringa ◽  
John Paul Adimonyemma ◽  
Chika Maduabuchi
Keyword(s):  
Cross Sections ◽  
Thermoelectric Generator ◽  
Bulk Material ◽  
Electrical Energy ◽  
Ansys Software ◽  
Thermoelectric Effects ◽  
Trapezoidal Shape ◽  
Solar Radiation Intensity ◽  
Geometry Configuration ◽  
First Time

A thermoelectric generator (TEG) converts thermal energy to electricity using thermoelectric effects. The amount of electrical energy produced is dependent on the thermoelectric material properties. Researchers have applied nanomaterials to TEG systems to further improve the device’s efficiency. Furthermore, the geometry of the thermoelectric legs has been varied from rectangular to trapezoidal and even X-cross sections to improve TEG’s performance further. However, up to date, a nanomaterial TEG that uses tapered thermoelectric legs has not been developed before. The most efficient nanomaterial TEGs still make use of the conventional rectangular leg geometry. Hence, for the first time since the conception of nanostructured thermoelectrics, we introduce a trapezoidal shape configuration in the device design. The leg geometries were simulated using ANSYS software and the results were post-processed in the MATLAB environment. The results show that the power density of the nanoparticle X-leg TEG was 10 times greater than that of the traditional bulk material semiconductor X-leg TEG. In addition, the optimum leg geometry configuration in a nanomaterial-based TEG is dependent on the operating solar radiation intensity.

scholarly journals CROSS-SECTIONS FOR PHOTONUCLEAR REACTIONS 93Nb(γ,n)92mNb AND 93Nb(γ,n)92tNb IN THE END-POINT BREMSSTRAHLUNG ENERGIES 36...91 MeV

2020 ◽  
pp. 148-153
Author(s):  
A.N. Vodin ◽  
O.S. Deiev ◽  
I.S. Timchenko ◽  
S.N. Olejnik ◽  
A.S. Kachan ◽  
...  
Keyword(s):  
Energy Range ◽  
Cross Sections ◽  
Maximum Energy ◽  
Reaction Cross ◽  
Bremsstrahlung Spectrum ◽  
Photonuclear Reactions ◽  
End Point ◽  
Γ Ray ◽  
First Time ◽  
Good Agreement

The flux-weighted averaged over the energy range of bremsstrahlung spectrum from reaction threshold up to the maximum energy of γ-ray cross-sections <σ(E)> of the 93Nb(γ,n)92mNb and 93Nb(γ,n)92tNb photonuclear reactions were determined by the gamma-activation method within the end-point bremsstrahlung energies Еmax = 36…91 MeV. Activation of 93Nb targets has been done by a bremsstrahlung flux using an electron beam at the linear accelerator LUE-40 at RDC "Accelerator" NSC KIPT. The γ-ray spectra of irradiated targets were registered using the HPGe detector with an energy resolution of 1.8 keV for the 1332 keV line 60Co. To control the bremsstrahlung flux we used natMo witness-targets and a reaction cross-section of 100Mo(γ,n)99Mo. Obtained experimental cross-sections <σ(E)> of the studied reactions are in good agreement with the theoretical values calculated within TALYS 1.9 code and the results of other authors. The averaged cross-sections <σ(E)> of the 93Nb(γ,n)92mNb and 93Nb(γ,n)92tNb reactions in the energy range 35...45 MeV and > 70 MeV were obtained for the first time.

scholarly journals Chemical constituents of Euphorbia tirucalli L.

2019 ◽  
Vol 2 (5) ◽  
pp. 76-82
Author(s):  
Dung Thi Kim Le ◽  
Hao Xuan Bui ◽  
Tuyet Thi Anh Nguyen ◽  
Tuyen Nguyen Kim Pham ◽  
Huy Thuc Duong
Keyword(s):  
Thin Layer ◽  
Gallic Acid ◽  
Spectroscopic Analysis ◽  
Chemical Constituents ◽  
Normal Phase ◽  
Chemical Structures ◽  
Euphorbia Tirucalli ◽  
Arjunolic Acid ◽  
First Time ◽  
Layer Chromatography

Euphorbia tirucalli has not been chemically studied much in Vietnam. This research described the isolation and elucidation of compounds isolated from the plant collected in Binh Thuan. Multiple chromatographic methods were applied, including normal phase silica gel column chromatography and thin-layer chromatography. Seven compounds were isolated and their chemical structures were elucidated by spectroscopic analysis as well as comparing their data with the ones in the literature. They are arjunolic acid (1), eriodictyol (2), quercitrin (3), afzelin (4), scopoletin (5), 3,3′,4- trimethylellagic acid (6), and gallic acid (7). Among them, compound 1 a major component was isolated for the first time in Euphorbia genus, while three compounds 2, 4, and 5 were isolated from this species for the first time.

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