Electro synthesis of spirocyclic oxindole and computational studies for investigating the relationship between molecular properties and stability

2019 ◽  
Vol 150 (12) ◽  
pp. 2053-2059
Author(s):  
Somayeh Makarem ◽  
Pouya Karimi
Keyword(s):  
Molecular Properties ◽  
Computational Studies ◽  
The Relationship ◽  
Spirocyclic Oxindole

Historical Review of Combined Experimental and Computational Approaches for Investigating Annulus Fibrosus Mechanics

2020 ◽  
Vol 142 (3) ◽  
Author(s):  
Minhao Zhou ◽  
Benjamin Werbner ◽  
Grace O'Connell
Keyword(s):  
Intervertebral Disc ◽  
Spinal Injury ◽  
Historical Review ◽  
Tissue Level ◽  
Computational Studies ◽  
Damage Propagation ◽  
Matrix Interactions ◽  
Computational Work ◽  
Injury And Repair ◽  
The Relationship

Abstract Intervertebral disc research has sought to develop a deeper understanding of spine biomechanics, the complex relationship between disc health and back pain, and the mechanisms of spinal injury and repair. To do so, many researchers have focused on characterizing tissue-level properties of the disc, where the roles of tissue subcomponents can be more systematically investigated. Unfortunately, experimental challenges often limit the ability to measure important disc tissue- and subtissue-level behaviors, including fiber–matrix interactions, transient nutrient and electrolyte transport, and damage propagation. Numerous theoretical and numerical modeling frameworks have been introduced to explain, complement, guide, and optimize experimental research efforts. The synergy of experimental and computational work has significantly advanced the field, and these two aspects have continued to develop independently and jointly. Meanwhile, the relationship between experimental and computational work has become increasingly complex and interdependent. This has made it difficult to interpret and compare results between experimental and computational studies, as well as between solely computational studies. This paper seeks to explore issues of model translatability, robustness, and efficient study design, and to propose and motivate potential future directions for experimental, computational, and combined tissue-level investigations of the intervertebral disc.

A COGNITIVE THEORETICAL INVESTIGATION OF CONCEPTUALIZING HINDI SARCASM

2020 ◽  
pp. 77-91
Author(s):  
Kumar Sharma Sandeep ◽  
◽  
Sinha Sweta ◽  
◽  
Keyword(s):  
Special Reference ◽  
Theoretical Investigation ◽  
Cognitive Linguistics ◽  
Native Speakers ◽  
Conceptual Metaphor ◽  
Meaning Construction ◽  
Computational Studies ◽  
Conceptual Blending ◽  
Theoretical Understanding ◽  
The Relationship

Several influential theories have been developed in cognitive linguistics to investigate the relationship between language and mind. Conceptual metaphor and conceptual blending, two distinct but closely related theories play a significant role in the process of meaning construction especially in metaphors and other figurative linguistic tools. Metaphors are pervasively used in everyday conversation in the form of irony, satire and sarcasm, etc. where sarcasm projects profoundly negative intention. Hence, the present research studies the process of conceptualization of sarcasm and its functions with special reference to the Hindi language within the framework of conceptual metaphor and conceptual blending theories. The study is an attempt to bridge the gap between computational studies of sarcasm and the theories underlying the phenomenon of perceiving sarcasm. The findings aim to provide a theoretical understanding of how Hindi sarcasm is perceived among native speakers.

scholarly journals Assessment of the relationship between the molecular properties of calcium channel blockers and plasma protein binding data

2017 ◽  
Vol 69 (1) ◽  
pp. 175-179
Author(s):  
Jadranka Odovic ◽  
Jovana Trbojevic ◽  
Jasna Trbojevic-Stankovic ◽  
Dejan Nesic ◽  
Ratomir Jelic
Keyword(s):  
Linear Regression ◽  
Protein Binding ◽  
Calcium Channel ◽  
Plasma Protein Binding ◽  
Plasma Protein ◽  
Calcium Channel Blockers ◽  
Molecular Descriptors ◽  
Molecular Properties ◽  
Channel Blockers ◽  
The Relationship

In this study we investigated the relationship between the calcium channel blockers (CCBs), amlodipine, felodipine, isradipine, nicardipine, nifedipine, nimodipine, nisoldipine, verapamil and diltiazem, and their calculated molecular descriptors: polar surface area (PSA), molecular weight (Mw), volume value (Vol), aqueous solubility data (logS), lipophilicity (logP), acidity (pKa values) and plasma protein binding (PPB) data, obtained from relevant literature. The relationships between the computed molecular properties of selected CCBs and their PPB data were investigated by simple linear regression analysis that revealed very low correlations (R2<0.35). When multiple linear regression (MLR) analysis was applied to investigate reliable correlations between the CCBs? calculated molecular descriptors and PPB data, the best correlations were found for the relationships between CCBs, and PPB data and lipophilicity, and with application of the molecular descriptor (Mw, Vol, or pKa) data as additional independent variables (R2=0.623; R2=0.741; R2=0.657, respectively), with an acceptable probability value (P<0.05), confirming that lipophilicity, together with other molecular properties, are essential for the drugs? PPB. We conclude that this could be considered as an additional in vitro approach for modeling CCBs.

scholarly journals The effect of the molecular properties of calcium channel blockers on their elimination route

2015 ◽  
Vol 67 (3) ◽  
pp. 801-806
Author(s):  
Jasna Trbojevic-Stankovic ◽  
Jadranka Odovic ◽  
Ratomir Jelic ◽  
Dejan Nesic ◽  
Biljana Stojimirovic
Keyword(s):  
Molecular Weight ◽  
Linear Regression ◽  
Calcium Channel ◽  
Calcium Channel Blockers ◽  
Linear Regression Analysis ◽  
Relevant Literature ◽  
Molecular Properties ◽  
Poor Correlation ◽  
Channel Blockers ◽  
The Relationship

Calcium channel blockers (CCBs) are among the most widely used drugs in cardiovascular medicine. In this study, nine CCBs (amlodipine, felodipine, isradipine, nicardipine, nifedipine, nimodipine, nisoldipine, verapamil and diltiazem) were investigated to assess the relationship between their molecular properties and elimination data obtained from literature. The descriptors of the molecular properties of CCBs were calculated using three software packages. The relationship between computed molecular properties and elimination data collected from relevant literature, initially investigated with simple linear regression analysis, showed poor correlation (R2 <0.25). Application of molecular weight or volume data as additional independent variable, multiple linear regression (MLR) revealed better correlations (R2 ~ 0.38) between CCB renal and fecal elimination data and their lipophilicity. Excluding nimodipine from the calculations resulted in more acceptable correlations. The best correlations were established after computed lipophilicity descriptor and molecular weight were applied (R2 = 0.66 with acceptable probability value).

scholarly journals Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs

2021 ◽  
Vol 22 (24) ◽  
pp. 13353
Author(s):  
Samo Lešnik ◽  
Éva Bertalan ◽  
Urban Bren ◽  
Ana-Nicoleta Bondar
Keyword(s):  
Opioid Receptor ◽  
Opioid Receptors ◽  
Drug Binding ◽  
G Protein Coupled Receptors ◽  
Computational Studies ◽  
Protonated Amino Group ◽  
Receptor Interactions ◽  
Opioid Drugs ◽  
The Relationship ◽  
G Protein Coupled

Opioid receptors are G-protein-coupled receptors (GPCRs) part of cell signaling paths of direct interest to treat pain. Pain may associate with inflamed tissue characterized by acidic pH. The potentially low pH at tissue targeted by opioid drugs in pain management could impact drug binding to the opioid receptor, because opioid drugs typically have a protonated amino group that contributes to receptor binding, and the functioning of GPCRs may involve protonation change. In this review, we discuss the relationship between structure, function, and dynamics of opioid receptors from the perspective of the usefulness of computational studies to evaluate protonation-coupled opioid-receptor interactions.

scholarly journals РОЗРАХУНКОВА МОДЕЛЬ ГІДРООБПРИСКУВАЛЬНОЇ УСТАНОВКИ ТУНЕЛЬНОГО ТИПУ

2014 ◽  
pp. 96-101
Author(s):  
О. М. Іванов ◽  
В. М. Арендаренко
Keyword(s):  
High Pressure ◽  
Hydraulic System ◽  
Theoretical Studies ◽  
Hydraulic Parameters ◽  
Computational Studies ◽  
Hydraulic Systems ◽  
Chamber Studies ◽  
Main Components ◽  
The Relationship ◽  
Selection Of

Наведено результати теоретичних досліджень зіскладання розрахункової моделі гідрообприскувальноїустановки тунельного типу, призначеної для обприс-кування під високим тиском рослин у тунельній каме-рі. Дослідження проводились із залученням теоріїгідродинаміки та гідростатики для розрахунку скла-дних трубопроводів і багатокомпонентних гідравліч-них систем. За результатами розрахункових дослі-джень було складено аналітичні рівняння, що визна-чають величини гідравлічних параметрів у вузловихточках і встановлюють взаємозв’язок між основни-ми компонентами гідравлічної установки. The results of theoretical studies on the preparation of the computational model hydro spray tunnel designed for spraying high-pressure plants in the tunnel chamber. Studies were carried out using the theory of hydrodynamic and hydrostatic calculations for complex pipelines and multi-hydraulic systems. To achieve the objectives of the study were divided into components of hydraulic systems, each of which is a more simplified version of a complex pipeline. According to the results of computational studies were compiled analytical equations that determine the magnitude of hydraulic parameters at nodes and establish the relationship between the main components of the hydraulic system, and outlines the framework for the selection of a pressure pump for the amount of required pressure and flow.

Computational Studies on O(3P) +CHF2 Reaction Mechanism

2014 ◽  
Vol 513-517 ◽  
pp. 291-294
Author(s):  
Li Guo ◽  
Yu Long Xu
Keyword(s):  
Dft Method ◽  
Reaction Channel ◽  
Stationary Points ◽  
Computational Studies ◽  
Methyl Radical ◽  
Major Reaction ◽  
Experimental Values ◽  
The Relationship ◽  
Minor Reaction ◽  
Mechanism Of The Reaction

The reaction of oxygen atom with difluoric methyl radical has been studied using DFT method at 6-311++g** level. All the geometries, vibration frequencies and energies of different stationary points are calculated by B3LYP/6-311++G** and the results agree with the experimental values. The relationship and the changes among them can confirm the mechanism of the reaction and the process of electron transfer. Through the analysis, the major reaction channel and the minor reaction channel are confirmed.

The relationship between photophysical properties and aromaticity/antiaromaticity of various expanded porphyrins — a Hans Fischer Career Award paper

2020 ◽  
Vol 24 (11n12) ◽  
pp. 1278-1299
Author(s):  
Jinseok Kim ◽  
Gakhyun Kim ◽  
Dongho Kim
Keyword(s):  
Molecular Conformation ◽  
Photophysical Properties ◽  
Molecular Properties ◽  
Conjugated Systems ◽  
Aromatic Molecules ◽  
Expanded Porphyrins ◽  
Real World Applications ◽  
The Relationship ◽  
Insight Into ◽  
Expanded Porphyrin

Understanding aromaticity is crucial for predicting the molecular properties and reactivity of cyclic [Formula: see text]-conjugated systems. In this review, representative reports on the evaluation of aromaticity via spectroscopic methods in various expanded porphyrin systems are presented. The relationship between the photophysical properties and distinct aromatic characteristics in Hückel aromatic compounds was revealed through notable spectroscopic features exhibited by aromatic expanded porphyrins. Furthermore, modulating the molecular conformation and chemical environment enabled us to distinguish unique Möbius aromatic molecules successfully. These findings provide insight into the elemental molecular properties and aromaticity in expanded porphyrin systems and their potential real-world applications.

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