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Author |
Yadav, D.K.; Kumar, S.; Saloni; Misra, S.; Yadav, L.; Teli, M.; Sharma, P.; Chaudhary, S.; Kumar, N.; Choi, E.H.; Kim, H.S.; Kim, M.-hyun |
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Title |
Molecular Insights into the Interaction of RONS and Thieno[3,2-c]pyran Analogs with SIRT6/COX-2: A Molecular Dynamics Study |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
8 |
Issue |
8 |
Pages |
4777 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
SIRT6 and COX-2 are oncogenes target that promote the expression of proinflammatory and pro-survival proteins through a signaling pathway, which leads to increased survival and proliferation of tumor cells. However, COX-2 also suppresses skin tumorigenesis and their relationship with SIRT6, making it an interesting target for the discovery of drugs with anti-inflammatory and anti-cancer properties. Herein, we studied the interaction of thieno[3,2-c] pyran analogs and RONS species with SIRT6 and COX-2 through the use of molecular docking and molecular dynamic simulations. Molecular docking studies revealed the importance of hydrophobic and hydrophilic amino acid residues for the stability. The molecular dynamics study examined conformational changes in the enzymes caused by the binding of the substrates and how those changes affected the stability of the protein-drug complex. The average RMSD values of the backbone atoms in compounds 6 and 10 were calculated from 1000 ps to 10000 ps and were found to be 0.13 nm for both compounds. Similarly, the radius of gyration values for compounds 6 and 10 were found to be 1.87 +/- 0.03 nm and 1.86 +/- 0.02 nm, respectively. The work presented here, will be of great help in lead identification and optimization for early drug discovery. |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
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Wos |
000427685200002 |
Publication Date |
2018-03-13 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.259 |
Times cited |
10 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.259 |
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Call Number |
UA @ lucian @ c:irua:150841 |
Serial |
4974 |
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Permanent link to this record |
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Author |
Zhou, Z.; Tan, Y.; Yang, Q.; Bera, A.; Xiong, Z.; Yagmurcukardes, M.; Kim, M.; Zou, Y.; Wang, G.; Mishchenko, A.; Timokhin, I.; Wang, C.; Wang, H.; Yang, C.; Lu, Y.; Boya, R.; Liao, H.; Haigh, S.; Liu, H.; Peeters, F.M.; Li, Y.; Geim, A.K.; Hu, S. |
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Title |
Gas permeation through graphdiyne-based nanoporous membranes |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
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Volume |
13 |
Issue |
1 |
Pages |
4031-4036 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeance. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal with a larger unit cell. Despite being nearly a hundred of nanometers thick, the membranes allow fast, Knudsen-type permeation of light gases such as helium and hydrogen whereas heavy noble gases like xenon exhibit strongly suppressed flows. Using isotope and cryogenic temperature measurements, the seemingly conflicting characteristics are explained by a high density of straight-through holes (direct porosity of similar to 0.1%), in which heavy atoms are adsorbed on the walls, partially blocking Knudsen flows. Our work offers important insights into intricate transport mechanisms playing a role at nanoscale. |
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Wos |
000918423100001 |
Publication Date |
2022-07-12 |
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Series Issue |
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Edition |
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ISSN |
2041-1723 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
16.6 |
Times cited |
21 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 16.6 |
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Call Number |
UA @ admin @ c:irua:194402 |
Serial |
7308 |
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Author |
Achari, A.; Bekaert, J.; Sreepal, V.; Orekhov, A.; Kumaravadivel, P.; Kim, M.; Gauquelin, N.; Pillai, P.B.; Verbeeck, J.; Peeters, F.M.; Geim, A.K.; Milošević, M.V.; Nair, R.R. |
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Title |
Alternating superconducting and charge density wave monolayers within bulk 6R-TaS₂ |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
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Volume |
22 |
Issue |
15 |
Pages |
6268-6275 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Van der Waals (vdW) heterostructures continue to attract intense interest as a route of designing materials with novel properties that cannot be found in nature. Unfortunately, this approach is currently limited to only a few layers that can be stacked on top of each other. Here, we report a bulk vdW material consisting of superconducting 1H TaS2 monolayers interlayered with 1T TaS2 monolayers displaying charge density waves (CDW). This bulk vdW heterostructure is created by phase transition of 1T-TaS2 to 6R at 800 degrees C in an inert atmosphere. Its superconducting transition (T-c) is found at 2.6 K, exceeding the T-c of the bulk 2H phase. Using first-principles calculations, we argue that the coexistence of superconductivity and CDW within 6R-TaS2 stems from amalgamation of the properties of adjacent 1H and 1T monolayers, where the former dominates the superconducting state and the latter the CDW behavior. |
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Wos |
000831832100001 |
Publication Date |
2022-07-20 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.8 |
Times cited |
12 |
Open Access |
OpenAccess |
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Notes |
This work was supported by the Royal Society, the Leverhulme Trust (PLP-2018-220), the Engineering and Physical Sciences Research Council (EP/N005082/1), and European Research Council (contract 679689). The authors acknowledge the use of the facilities at the Henry Royce Institute and associated support services. J.B. is a postdoctoral fellow of Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. This work was also performed under a transnational access provision funded by the European Union under the Horizon 2020 programme within a contract for Integrating Activities for Advanced Communities No 823717 − ESTEEM3; esteem3reported; esteem3jra |
Approved |
Most recent IF: 10.8 |
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Call Number |
UA @ admin @ c:irua:189495 |
Serial |
7077 |
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Permanent link to this record |
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Author |
Attri, P.; Park, J.-H.; De Backer, J.; Kim, M.; Yun, J.-H.; Heo, Y.; Dewilde, S.; Shiratani, M.; Choi, E.H.; Lee, W.; Bogaerts, A. |
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Title |
Structural modification of NADPH oxidase activator (Noxa 1) by oxidative stress: An experimental and computational study |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
International Journal Of Biological Macromolecules |
Abbreviated Journal |
Int J Biol Macromol |
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Volume |
163 |
Issue |
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Pages |
2405-2414 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
NADPH oxidases 1 (NOX1) derived reactive oxygen species (ROS) play an important role in the progression of cancer through signaling pathways. Therefore, in this paper, we demonstrate the effect of cold atmospheric plasma (CAP) on the structural changes of Noxa1 SH3 protein, one of the regulatory subunits of NOX1. For this purpose, firstly we purified the Noxa1 SH3 protein and analyzed the structure using X-ray crystallography, and subsequently, we treated the protein with two types of CAP reactors such as pulsed dielectric barrier discharge (DBD) and Soft Jet for different time intervals. The structural deformation of Noxa1 SH3 protein was analyzed by various experimental methods (circular dichroism, fluorescence, and NMR spectroscopy) and by MD simulations. Additionally, we demonstrate the effect of CAP (DBD and Soft Jet) on the viability and expression of NOX1 in A375 cancer cells. Our results are useful to understand the structural modification/oxidation occur in protein due to reactive oxygen and nitrogen (RONS) species generated by CAP. |
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Wos |
000579839600233 |
Publication Date |
2020-09-19 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0141-8130 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.2 |
Times cited |
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Open Access |
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Notes |
European Marie Skłodowska-Curie Individual Fellowship, 743546 ; JSPS, 20K14454 ; National Research Foundation of Korea, 2019M3A9F6021810 NRF-2017M3A9F6029753 NRF-2019M3E5D6063903 NRF-2016R1A6A3A04010213 ; Brain Korea 21; MSIT, NRF-2016K1A4A3914113 ; Hercules Foundation; Flemish Government; UA; We gratefully acknowledge the European Marie SkłodowskaCurie Individual Fellowship “Anticancer-PAM” within Horizon 2020 (grant number 743546). This work was also supported by JSPS-KAKENHI grant number 20K14454. Additionally, work was supported by several grants (2019M3A9F6021810, NRF2017M3A9F6029753, NRF-2019M3E5D6063903 to W. Lee), Basic Science Research Program (NRF-2016R1A6A3A04010213 to J.H. Yun) through the National Research Foundation of Korea and in part by the Brain Korea 21 (BK21) PLUS program (J.H.P.). EHC is thankful to National Research Foundation (NRF) of Korea, funded by the Korea government (MSIT) under the grant number (NRF2016K1A4A3914113). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. |
Approved |
Most recent IF: 8.2; 2020 IF: 3.671 |
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Call Number |
PLASMANT @ plasmant @c:irua:172451 |
Serial |
6419 |
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Permanent link to this record |
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Author |
Rabani, I.; Tahir, M.S.; Nisar, S.; Parrilla, M.; Truong, H.B.; Kim, M.; Seo, Y.-S. |
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Title |
Fabrication of larger surface area of ZIF8@ZIF67 reverse core-shell nanostructures for energy storage applications |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Electrochimica acta |
Abbreviated Journal |
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Volume |
475 |
Issue |
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Pages |
143532-11 |
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Keywords |
A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
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Abstract |
The construction of uniform nanostructure with larger surface area electrodes is a huge challenge for the highvalue added energy storage application. Herein, we demonstrates ZIF67@ZIF8 (core-shell) and ZIF8@ZIF67 (reverse core-shell) nanostructures using a low-cost wet chemical route and used them as supercapacitors. Pristine ZIF-67 and ZIF-8 was used as reference electrodes. Benefiting from the synergistic effect between the ZIF8 and ZIF67, the ZIF8@ZIF67 exhibited the outstanding electrochemical consequences owing to its larger surface area with uniform hexagonal morphology. As optimized ZIF8@ZIF67 nanostructure displayed the highcapacity of 1521 F/g at 1 A/g of current density in a three-electrode assembly in 1 M KOH electrolyte compared with other as-fabricated electrodes. In addition, the ZIF8@ZIF67 nanostructure employed into the symmetric supercapacitors (SSCs) with 1 M KOH electrolyte in two-electrode setup and it exhibited still superior output including capacity (249.8 F/g at 1 A/g), remarkable repeatability (87 % over 10,000 GCD cycles) along with high energy and power density (61.2 Wh/kg & 1260 W/kg). The present study uncovers the relationship between the larger surface area and electrocatalyst performance, supporting an effective approach to prepare favorable materials for enhanced capacity, extended lifespan, and energy density. |
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Place of Publication |
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Language |
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Wos |
001134022100001 |
Publication Date |
2023-12-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0013-4686 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.6 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 6.6; 2024 IF: 4.798 |
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Call Number |
UA @ admin @ c:irua:202082 |
Serial |
9036 |
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Permanent link to this record |