scholarly journals Theoretical study of the mechanism of chromogenic chemodosimeters in the detection of sulfhydryl (SH–) and hydroxyl (OH–) anions

2020 ◽  
Author(s):  
Adrielly Alves ◽  
Régis Casimiro Leal
Keyword(s):  
Dft Calculations ◽  
Gas Phase ◽  
Thermodynamic Stability ◽  
Respiratory Diseases ◽  
Theoretical Study ◽  
Para Position ◽  
Aryl Group ◽  
Chronic Respiratory Diseases ◽  
The Family ◽  
Mucous Membranes

Sulfide (S2−) is a biologically and environmentally important anion. Exposure to the sulfide anion can cause chronic, respiratory diseases and irritations in the skin and mucous membranes. The protonated HS− or H2S forms are more toxic than the S2− itself. A derivative of the family of 2,4,6-triaryl-pyrylium cations bearing an amine in the para position of the 4-aryl group is sensitive for detecting sulfide anions in solution. Through DFT calculations, performed at level B3LYP/6-31+G(d) in gas phase, these authors present the thermodynamic stability of the interaction of chemodosimeters derived from the pyrilium and thiopirilium cation with hydroxyl (OH–) and sulfhydryl (SH–) anions.

Thermodynamic Stability of Neutral and Anionic PFOS: A Gas-Phase,n-Octanol, and Water Theoretical Study

2010 ◽  
Vol 114 (37) ◽  
pp. 10148-10155 ◽  
Author(s):  
M. Merced Montero-Campillo ◽  
Nelaine Mora-Diez ◽  
Al Mokhtar Lamsabhi
Keyword(s):  
Gas Phase ◽  
Thermodynamic Stability ◽  
Theoretical Study

Spectroscopic properties and solute–solvent structural analyses for ANR polypeptides in water solution: a sequential Monte Carlo/quantum mechanics (S-MC/QM) theoretical study

2018 ◽  
Vol 42 (24) ◽  
pp. 19692-19700 ◽  
Author(s):  
Richard Costa Prado ◽  
Guilherme Colherinhas ◽  
Leonardo Bruno Assis Oliveira
Keyword(s):  
Monte Carlo ◽  
Quantum Mechanics ◽  
Dft Calculations ◽  
Gas Phase ◽  
Sequential Monte Carlo ◽  
Theoretical Study ◽  
Water Solution ◽  
Spectroscopic Properties ◽  
Solvent Influence

We present a theoretical study of the solvent influence on ANR polypeptides, with N = 1, 2, 3, 4 and 5, in the gas phase and in water solution using the sequential MC/QM methodology combined with GIAO-DFT calculations.

scholarly journals A theoretical study of the intramolecular proton transfer and calculation of the nucleus independent chemical shift in juglone and some of its derivatives

2011 ◽  
Vol 76 (6) ◽  
pp. 879-890 ◽  
Author(s):  
E. Vessally ◽  
Ehsan Fereyduni ◽  
M. Kamaee ◽  
S. Moradi
Keyword(s):  
Chemical Shift ◽  
Proton Transfer ◽  
Dft Calculations ◽  
Gas Phase ◽  
Ground State ◽  
Theoretical Study ◽  
Intramolecular Proton Transfer ◽  
Gauge Transformations ◽  
Nucleus Independent Chemical Shift ◽  
Nuclear Independent Chemical Shift

In the present study, first, the intramolecular proton transfer (IPT) process of juglone and its derivatives were theoretically investigated in the gas phase and the effect of electron-withdrawing and electronreleasing substituents in different positions of the phenyl and benzoquinone rings of juglone on the IPT process was studied in which the geometries, energies and thermodynamic functions of the compounds were obtained using DFT calculations at the B3LYP/6-31+G(2d,p) level. Next, the influence of IPT on changing the aromaticity of the phenyl and benzoquinone rings was investigated. To determine the aromaticity of the rings, nuclear independent chemical shift (NICS) values were calculated for the ground state and transition state structures (GS1,TS,GS2) using the continues set of gauge transformations (CSGT) procedure at the B3LYP/6-311+G(2d,p) level.

CRISPR/Cas9 Genome Editing Tool: A Promising Tool for Therapeutic Applications on Respiratory Diseases

2020 ◽  
Vol 20 (5) ◽  
pp. 333-346
Author(s):  
Sadiya Bi Shaikh ◽  
Yashodhar Prabhakar Bhandary
Keyword(s):  
Respiratory Diseases ◽  
Gene Editing ◽  
Epithelial Mesenchymal Transition ◽  
Respiratory Health ◽  
Chronic Obstructive ◽  
Therapeutic Tool ◽  
Obstructive Pulmonary Disease ◽  
Mesenchymal Transition ◽  
Chronic Respiratory Diseases ◽  
Promising Tool

Respiratory diseases are one of the prime topics of concern in the current era due to improper diagnostics tools. Gene-editing therapy, like Clustered regularly interspaced palindromic repeats- associated nuclease 9 (CRISPR/Cas9), is gaining popularity in pulmonary research, opening up doors to invaluable insights on underlying mechanisms. CRISPR/Cas9 can be considered as a potential gene-editing tool with a scientific community that is helping in the advancement of knowledge in respiratory health and therapy. As an appealing therapeutic tool, we hereby explore the advanced research on the application of CRISPR/Cas9 tools in chronic respiratory diseases such as lung cancer, Acute respiratory distress syndrome (ARDS) and cystic fibrosis (CF). We also address the urgent need to establish this gene-editing tool in various other lung diseases such as asthma, Chronic obstructive pulmonary disease (COPD) and Idiopathic pulmonary fibrosis (IPF). The present review introduces CRISPR/Cas9 as a worthy application in targeting epithelial-mesenchymal transition and fibrinolytic system via editing specific genes. Thereby, based on the efficiency of CRISPR/Cas9, it can be considered as a promising therapeutic tool in respiratory health research.

From Genesis To Revelation: The Role Of Inflammatory Mediators In Chronic Respiratory Diseases And Their Control By Nucleic Acid-Based Drugs

2016 ◽  
Vol 13 (999) ◽  
pp. 1-1 ◽  
Author(s):  
Sante Di Gioia ◽  
Carla Sardo ◽  
Stefano Castellani ◽  
Barbara Porsio ◽  
Giuliana Belgiovine ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
Inflammatory Mediators ◽  
Respiratory Diseases ◽  
Chronic Respiratory Diseases

Interleukin-17A: A Potential Therapeutic Target in Chronic Lung Diseases

2019 ◽  
Vol 19 (7) ◽  
pp. 921-928 ◽  
Author(s):  
Sadiya Bi Shaikh ◽  
Ashwini Prabhu ◽  
Yashodhar Prabhakar Bhandary
Keyword(s):  
Respiratory Diseases ◽  
Inflammatory Cytokine ◽  
Inflammatory Responses ◽  
Chronic Obstructive ◽  
Interleukin 17 ◽  
Potential Therapeutic Target ◽  
Chronic Respiratory Diseases ◽  
Chronic Lung Diseases ◽  
Interleukin 17A ◽  
Insight Into

Background: Interleukin-17A (IL-17A) is a pro-inflammatory cytokine that has gained a lot of attention because of its involvement in respiratory diseases. Interleukin-17 cytokine family includes six members, out of which, IL-17A participates towards the immune responses in allergy and inflammation. It also modulates the progression of respiratory disorders. Objective: The present review is an insight into the involvement and contributions of the proinflammatory cytokine IL-17A in chronic respiratory diseases like Idiopathic Pulmonary Fibrosis (IPF), Chronic Obstructive Pulmonary Distress (COPD), asthma, pneumonia, obliterative bronchiolitis, lung cancer and many others. Conclusion: IL-17A is a major regulator of inflammatory responses. In all the mentioned diseases, IL- 17A plays a prime role in inducing the diseases, whereas the lack of this pro-inflammatory cytokine reduces the severity of respective respiratory diseases. Thereby, this review suggests IL-17A as an instrumental target in chronic respiratory diseases.

Therapeutic role of vegetables in Respiratory Diseases – A critical review from Ayurvedic classics.

2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Dr. Raghavendra Naik ◽  
Shweta Vekariya ◽  
R. N. Acharya ◽  
Sneha D. Borkar
Keyword(s):  
Clinical Practice ◽  
Respiratory Disease ◽  
Respiratory System ◽  
Critical Review ◽  
Critical Analysis ◽  
Respiratory Diseases ◽  
Unique Contribution ◽  
Pharmacological Activities ◽  
The Family

The concept of Pathya (wholesome diet) is an unique contribution of Ayurveda, which plays an important role in prevention and management of many diseases. “Shakavarga”, a category under dietetics in classical texts of Ayurveda enlisted different vegetables with their properties and indications in different disease conditions. These vegetables can be prescribed as Pathya (wholesome diet) in clinical practice. In the present review, plants described under Shakavarga, indicated as Pathya in different diseases related to Pranavaha Srotas (Respiratory system) were compiled from 15 different Ayurvedic classical texts. Critical analysis of the compiled data reveals that out of 332 vegetables described under Shakavarga, 44 are indicated in respiratory disease like Shvasa (Dyspnoea/Asthma), Kasa (Cough), Peenasa (Chronic rhinitis) and Hikka (Hiccup). Among them, botanical identity of 42 classical plants has been established and maximum number of vegetables belongs to the family cucurbitaceae (10) followed by solanaceae (4). Some of these vegetables have been reported for their various pharmacological activities related to prevention and management of diseases related to Pranavaha Srotas (Respiratory system). These vegetables are reported for their anti-inflammatory (16), antioxidant (14), anti-allergic (6) and antitussive (3) activities. The observed result may be helpful in use of vegetables as Pathya (wholesome diet) and planning further scientific studies about the efficacy of these plants on prevention as well as management of respiratory diseases.

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