In-silico Molecular Modeling of Low Band Gap Intrinsically Conducting Copolymers

2019 ◽  
Vol 8 (4) ◽  
pp. 232-252
Author(s):  
Priyanka Thakral ◽  
Vimal Rarh ◽  
Ashok Kumar Bakhshi
Keyword(s):  
Molecular Modeling ◽  
Band Gap ◽  
In Silico ◽  
Low Band Gap ◽  
Conducting Copolymers

In Silico Identification of Novel APRIL Peptide Antagonists and Binding Insights by Molecular Modeling and Immunosorbent Assays

2015 ◽  
Vol 22 (5) ◽  
pp. 432-442 ◽  
Author(s):  
Joao Silva ◽  
Flavia Calmon-Hamaty ◽  
Wilson Savino ◽  
Michael Hahne ◽  
Ernesto Caffarena
Keyword(s):  
Molecular Modeling ◽  
In Silico ◽  
Immunosorbent Assays

Coumarinyl Aryl/Alkyl Sulfonates with Dual Potential: Alkaline Phosphatase and ROS Inhibitory Activities: In-Silico Molecular Modeling and ADME Evaluation

2019 ◽  
Vol 16 (3) ◽  
pp. 256-272
Author(s):  
Uzma Salar ◽  
Khalid Mohammed Khan ◽  
Syeda Abida Ejaz ◽  
Abdul Hameed ◽  
Mariya al-Rashida ◽  
...  
Keyword(s):  
Reactive Oxygen Species ◽  
Alkaline Phosphatase ◽  
Molecular Modeling ◽  
In Silico ◽  
Smooth Muscles ◽  
Reactive Oxygen ◽  
Oxygen Species ◽  
Selective Inhibitors ◽  
Specific Alkaline Phosphatase ◽  
Inhibitory Activities

Background: Alkaline Phosphatase (AP) is a physiologically important metalloenzyme that belongs to a large family of ectonucleotidase enzymes. Over-expression of tissue non-specific alkaline phosphatase has been linked with ectopic calcification including vascular and aortic calcification. In Vascular Smooth Muscles Cells (VSMCs), the high level of Reactive Oxygen Species (ROS) resulted in the up-regulation of TNAP. Accordingly, there is a need to identify highly potent and selective inhibitors of APs for treatment of disorders related to hyper activity of APs. </P><P> Methods: Herein, a series of coumarinyl alkyl/aryl sulfonates (1-40) with known Reactive Oxygen Species (ROS) inhibition activity, was evaluated for alkaline phosphatase inhibition against human Tissue Non-specific Alkaline Phosphatase (hTNAP) and Intestinal Alkaline Phosphatase (hIAP). </P><P> Results: With the exception of only two compounds, all other compounds in the series exhibited excellent AP inhibition. For hIAP and hTNAP inhibition, IC50 values were observed in the range 0.62-23.5 &#181;M, and 0.51-21.5 &#181;M, respectively. Levamisole (IC50 = 20.21 &#177; 1.9 &#181;M) and Lphenylalanine (IC50 = 100.1 &#177; 3.15 &#181;M) were used as standards for hIAP and hTNAP inhibitory activities, respectively. 4-Substituted coumarinyl sulfonate derivative 23 (IC50 = 0.62 &#177; 0.02 &#181;M) was found to be the most potent hIAP inhibitor. Another 4-substituted coumarinyl sulfonate derivative 16 (IC50 = 0.51 &#177; 0.03 &#181;M) was found to be the most active hTNAP inhibitor. Some of the compounds were also found to be highly selective inhibitors of APs. Detailed Structure-Activity Relationship (SAR) and Structure-Selectivity Relationship (SSR) analysis were carried out to identify structural elements necessary for efficient and selective AP inhibition. Molecular modeling and docking studies were carried out to rationalize the most probable binding site interactions of the inhibitors with the AP enzymes. In order to evaluate drug-likeness of compounds, in silico ADMETox evaluation was carried out, most of the compounds were found to have favorable ADME profiles with good predicted oral bioavailability. X-ray crystal structures of compounds 38 and 39 were also determined. </P><P> Conclusion: Compounds from this series may serve as lead candidates for future research in order to design even more potent, and selective inhibitors of APs.

Low band gap-conjugated polymer derivatives

2005 ◽  
Vol 155 (3) ◽  
pp. 618-622 ◽  
Author(s):  
Chun-Guey Wu ◽  
Chnug-Wei Hsieh ◽  
Ding-Chou Chen ◽  
Shinn-Jen Chang ◽  
Kuo-Yu Chen
Keyword(s):  
Band Gap ◽  
Conjugated Polymer ◽  
Low Band Gap

Low-Band gap Conjugated Polymers with Strong Absorption in the Second Near-Infrared Region Based on Diketopyrrolopyrrole-Containing Quinoidal Units

2021 ◽  
Author(s):  
Xuxia Zhao ◽  
Houji Cai ◽  
Yunfeng Deng ◽  
Yu Jiang ◽  
Zhongli Wang ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Band Gap ◽  
Near Infrared ◽  
Infrared Region ◽  
Strong Absorption ◽  
Low Band Gap ◽  
Near Infrared Region

scholarly journals Development and Assessment of Quinoidal Index for Designing of Low Band Gap Polymers

2017 ◽  
Vol 16 (5) ◽  
pp. 123-125 ◽  
Author(s):  
Kota OTSUKI ◽  
Yoshihiro HAYASHI ◽  
Susumu KAWAUCHI
Keyword(s):  
Band Gap ◽  
Low Band Gap ◽  
Low Band Gap Polymers

scholarly journals Vacuum-Free and Highly Dense Nanoparticle Based Low-Band-Gap CuInSe2 Thin-Films Manufactured by Face-to-Face Annealing with Application of Uniaxial Mechanical Pressure

Coatings ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 484
Author(s):  
Matthias Schuster ◽  
Dominik Stapf ◽  
Tobias Osterrieder ◽  
Vincent Barthel ◽  
Peter J. Wellmann
Keyword(s):  
Thin Films ◽  
Band Gap ◽  
Coarse Grained ◽  
High Porosity ◽  
Low Band Gap ◽  
Seeding Layer ◽  
X Ray ◽  
Face To Face ◽  
Copper Indium ◽  
Vis Spectroscopy

Copper indium gallium sulfo-selenide (CIGS) based solar cells show the highest conversion efficiencies among all thin-film photovoltaic competition. However, the absorber material manufacturing is in most cases dependent on vacuum-technology like sputtering and evaporation, and the use of toxic and environmentally harmful substances like H2Se. In this work, the goal to fabricate dense, coarse grained CuInSe2 (CISe) thin-films with vacuum-free processing based on nanoparticle (NP) precursors was achieved. Bimetallic copper-indium, elemental selenium and binary selenide (Cu2−xSe and In2Se3) NPs were synthesized by wet-chemical methods and dispersed in nontoxic solvents. Layer-stacks from these inks were printed on molybdenum coated float-glass-substrates via doctor-blading. During the temperature treatment, a face-to-face technique and mechanically applied pressure were used to transform the precursor-stacks into dense CuInSe2 films. By combining liquid phase sintering and pressure sintering, and using a seeding layer later on, issues like high porosity, oxidation, or selenium- and indium-depletion were overcome. There was no need for external Se atmosphere or H2Se gas, as all of the Se was directly in the precursor and could not leave the face-to-face sandwich. All thin-films were characterized with scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), and UV/vis spectroscopy. Dense CISe layers with a thickness of about 2–3 µm and low band gap energies of 0.93–0.97 eV were formed in this work, which show potential to be used as a solar cell absorber.

Synthesis and Characterization of an Anthracene-Based Low Band Gap Polymer for Photovoltaic Devices

2014 ◽  
Vol 14 (8) ◽  
pp. 6422-6426 ◽  
Author(s):  
In Hwan Jung ◽  
Hoyeon Kim ◽  
Wonho Lee ◽  
Byung Jun Jung ◽  
Han Young Woo ◽  
...  
Keyword(s):  
Band Gap ◽  
Synthesis And Characterization ◽  
Photovoltaic Devices ◽  
Low Band Gap ◽  
Low Band Gap Polymer

Low-band gap copolymers based on diketopyrrolopyrrole and dibenzosilole and their application in organic photovoltaics

2017 ◽  
Vol 146 ◽  
pp. 73-81 ◽  
Author(s):  
Yeon Hee Ha ◽  
Jisu Hong ◽  
Tae Kyu An ◽  
Hui-Jun Yun ◽  
Kyunghun Kim ◽  
...  
Keyword(s):  
Band Gap ◽  
Organic Photovoltaics ◽  
Low Band Gap
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