Article
Engineering, Environmental
Maryam Azizi-Lalabadi, Meghdad Pirsaheb
Summary: The application of hormones in fish production in swamps can enhance productivity, but chemical contamination in water poses a critical issue that affects aquatic organisms, particularly the sexual characteristics of fish. Residual steroid hormones have adverse effects on the environment, biological activities, and human health, especially leading to feminized properties in male fish.
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
(2021)
Article
Mining & Mineral Processing
Yuanjia Luo, Leming Ou, Jianhua Chen, Guofan Zhang, Yuqin Xia, Bohan Zhu, Hanyu Zhou
Summary: This study investigated the adsorption of water on the smithsonite surface using theoretical calculations and simulations. It was found that single water molecules preferentially dissociate on the surface, while both dissociation and molecular adsorption coexist at high coverage rates. The interaction between the smithsonite surface and water weakens with increasing water coverage, and water molecules mainly adsorb in three layers on the surface.
INTERNATIONAL JOURNAL OF MINING SCIENCE AND TECHNOLOGY
(2022)
Article
Cardiac & Cardiovascular Systems
Maciej Zacharski, Alicja Tomaszek, Liliana Kiczak, Maciej Ugorski, Jacek Bania, Urszula Pas, Urszula Paslawska, Ilona Rybinska, Ewa Anita Jankowska, Adrian Janiszewski, Piotr Ponikowski
Summary: In this study using a HF pig model, an imbalanced catabolic/anabolic state was observed with an increase in aldosterone and cortisol levels and decrease in androgen signaling, accompanied by changes in steroid hormone receptor expression in heart tissue.
JOURNAL OF CARDIAC FAILURE
(2021)
Article
Nanoscience & Nanotechnology
Hongyang Ma, Zhao Liu, Pramod Koshy, Charles C. Sorrell, Judy N. Hart
Summary: There is significant interest in the pH-dependent properties of cerium oxide nanoparticles, which exhibit antioxidant activity at basic pH but cytotoxic prooxidant activity at acidic cancer cell pH. This study investigates the atomic-scale behavior of CeO2 nanoparticles with oxygen vacancies under different pH conditions using density functional theory calculations. The results suggest that pH plays a critical role in the interaction between reactive oxygen species and the defective CeO2 surface, leading to either antioxidant or prooxidant activity.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Hematology
Bastien Moes, Hua Li, Patricia Molina-Ortiz, Coraline Radermecker, Adeline Rosu, Charles-Andrew Vande Catsyne, Sufyan Ali Sayyed, Joao Fontela, Mafalda Duque, Alice Mostafa, Abdelhalim Azzi, Joao Barata, Ramon Merino, Chenqi Xu, Christophe J. Desmet, Stephane Schurmans
Summary: The downstream signaling of IL-7R plays important roles in lymphoid cell differentiation and proliferation of acute lymphoblastic leukemia cells. The loss of INPP5K leads to altered IL-7 receptor structure, resulting in defective IL-7 signaling and impaired B-cell differentiation. Reduced expression of INPP5K also affects mutated IL-7Ra chains, leading to reduced cell proliferation in leukemia.
Article
Chemistry, Organic
Qian-Mei Hou, Da-Gang Zhou
Summary: The mechanisms of Ssp(3)-H functionalization of thiolacetic acid initiated by AIBN were investigated, showing two possible paths and a lower energy barrier for the main reaction compared to side reactions. Analyzing structures and substances was facilitated by localized orbital locator isosurfaces and electron spin density isosurface graphs.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2022)
Review
Immunology
Pascal Devant, Jonathan C. Kagan
Summary: This article reviews the biochemical and cell biological mechanisms that control gasdermin D (GSDMD) pore-forming activity and its diverse downstream immunological effects. GSDMD plays a key role in promoting cell lysis and the release of cytokines. The article also discusses recent insights into the evolution of the gasdermin family and their activities across different species.
Article
Chemistry, Physical
Jianyong He, Qiqi Zhou, Shengda Chen, Mengjie Tian, Chenyang Zhang, Wei Sun
Summary: This study investigated the interfacial microstructures and adsorption mechanisms of benzohydroxamic acid (BHA) on Pb2+-activated cassiterite (1 1 0) surface using Raman spectroscopy, AFM, XPS, HRTEM, and DFT calculations. The results showed that the major surface species was the Pb-BHA complex, and BHA could also chemically adsorb on the surface. Raman spectra and HR-TEM images further supported these findings.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Inorganic & Nuclear
Saade Abdalkareem Jasim, Maria Jade Catalan Opulencia, Azam Abdusalamovich Khalikov, Walid Kamal Abdelbasset, Erich Potrich, Tiejun Xu
Summary: In this study, the reduction of CO2 on Ni-C-80 and Co-Si-60 was investigated and compared with various metal catalysts. It was found that the metals on Ni-C-80 and Co-Si-60 have strong bonds with surrounding atoms. The adsorption and desorption energies on Ni-C-80 and Co-Si-60 were higher, and the over potentials were lower compared to other metal catalysts, suggesting that Ni-C-80 and Co-Si-60 can serve as efficient catalysts for the reduction of CO2.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Engineering, Chemical
A. Naboulsi, L. El Mersly, H. Yazid, M. El Himri, S. Rafqah, M. El Haddad
Summary: This study investigates the adsorption properties of the pesticide 2,4,5-Trichlorophenoxyacetic on a phosphoric acid activated biosorbent derived from Ritama-Monosperma (L.) Boiss plant. Various characterization techniques were used to determine the structural and textural properties of the biosorbent. Batch adsorption tests were performed, and several models were employed to analyze the experimental data. DFT modeling revealed the reactivity of the pesticide. The kinetics of adsorption followed a pseudo-second-order response, and the Freundlich isotherm best described the equilibrium data. Thermodynamic analysis showed that the biosorption process is exothermic and spontaneous, with a decrease in randomness at the adsorbent-adsorbate interface.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Article
Chemistry, Physical
Ibrahim Yildiz
Summary: This study elucidates the oxidation mechanism of D-arginine to iminoarginine using computational models based on the crystal structure of the enzyme complexed with iminoarginine. The calculations reveal that Arg222, Arg305, Tyr249, Glu87, His48, and two active site water molecules play crucial roles in binding and catalysis. The deprotonation step precedes the hydride transfer step, and active site water molecule(s) may be involved in the deprotonation process.
Article
Spectroscopy
Fan Huang, Shulei Zhuang, Weiwei Liu, Lie Lin, Lu Sun
Summary: The study used dispersion corrected density functional theory (DFT-D) calculations to investigate the complex formed by beta-cyclodextrin and D/L-penicillamine. It was found that the interaction energy between L-Pen and beta-CD is lower than that between D-Pen and beta-CD. Vibration frequency analysis showed that the skeleton vibration and carboxyl group vibration were significant spectral standards for distinguishing the complexes. Topological analysis revealed the differences in hydrogen bonds and van der Waals interactions between beta-CD-D-Pen and beta-CD-L-Pen.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Xu Shi, Peidong Hong, Hongqi Huang, Dandan Yang, Kaisheng Zhang, Junyong He, Yulian Li, Zijian Wu, Chao Xie, Jinhuai Liu, Lingtao Kong
Summary: In this study, a hierarchical porous Fe3O4/Co3S4 catalyst was fabricated to address the issues of ion leaching and difficult recovery commonly seen in Fenton-like catalysts. The catalyst showed high-efficiency activation of peroxymonosulfate (PMS) for the degradation of Rhodamine B (RhB), achieving rapid removal of RhB and maintaining good stability after multiple cycles.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Arda Ozarslan, Deniz Cakmaz, Fatma Erol, Hulya Senoz, Nurgul Seferoglu, Alberto Barsella, Zeynel Seferoglu
Summary: A novel coumarin-thiophene based dyes with D-pi-A-pi-D system were synthesized and characterized through their photophysical, nonlinear optical (NLO) and thermal properties. The compounds showed significant bathochromic shifts in absorption maxima with increasing electron-donating properties of substituents. The compounds bearing dialkylamino donor in phenyl moiety exhibited larger mu beta values in NLO responses compared to unsubstituted derivatives in phenyl ring. Moreover, structural and electronic properties as well as NLO properties of the compounds were studied using DFT calculation.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Review
Chemistry, Medicinal
Hari Balaji, A. Selvaraj, Niladri Saha, P. Shyam Sundar, S. Jubie, Suresh K. Mohan-kumar
Summary: Vitamin-D deficiency is a global concern, and gene mutations in the vitamin D receptor may lead to hormone unresponsiveness. Research has shown that long chain polyunsaturated fatty acids can bind to VDR and activate transcription. PUFAs may modulate the dynamics and kinetics of VDR to potentially alleviate vitamin-D deficiency.
MINI-REVIEWS IN MEDICINAL CHEMISTRY
(2021)
Article
Chemistry, Medicinal
Michaela Hylsova, Benoit Carbain, Jindrich Fanfrlik, Lenka Musilova, Susanta Haldar, Cemal Koepruelueoglu, Haresh Ajani, Pathik S. Brahmkshatriya, Radek Jorda, Vladimir Krystof, Pavel Hobza, Aude Echalier, Kamil Paruch, Martin Lepsik
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2017)
Article
Chemistry, Medicinal
Adam Pecina, Susanta Haldar, Jindrich Fanfrlik, Rene Meier, Jan Rezac, Martin Lepsik, Pavel Hobza
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2017)
Article
Chemistry, Multidisciplinary
David Sigwalt, Marina Sekutor, Liping Cao, Peter Y. Zavalij, Jiri Hostas, Haresh Ajani, Pavel Hobza, Kata Mlinaric-Majerski, Robert Glaser, Lyle Isaacs
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2017)
Article
Chemistry, Physical
Maurizio Becucci, Federico Mazzoni, Giangaetano Pietraperzia, Jan Rezac, Dana Natchigallova, Pavel Hobza
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Saltuk M. Eyrilmez, Eduard Bernhardt, Juan Z. Davalos, Martin Lepsik, Pavel Hobza, Khaleel I. Assaf, Werner M. Nau, Josef Holub, Josep M. Oliva-Enrich, Jindrich Fanfrlik, Drahomir Hnyk
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Jindrich Fanfrlik, Adam Pecina, Jan Rezac, Robert Sedlak, Drahomir Hnyk, Martin Lepsik, Pavel Hobza
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Multidisciplinary Sciences
Chuandong Jia, Wei Zuo, Dong Yang, Yanming Chen, Liping Cao, Radu Custelcean, Jiri Hostas, Pavel Hobza, Robert Glaser, Yao-Yu Wang, Xiao-Juan Yang, Biao Wu
NATURE COMMUNICATIONS
(2017)
Article
Chemistry, Multidisciplinary
Amrit Sarmah, Pavel Hobza
Article
Crystallography
Jindrich Fanfrlik, Petr Svec, Zdenka Ruzickova, Drahomir Hnyk, Ales Ruzicka, Pavel Hobza
Article
Chemistry, Physical
Wiktor Zierkiewicz, Jindrich Fanfrlik, Mariusz Michalczyk, Danuta Michalska, Pavel Hobza
Article
Chemistry, Physical
Adam Pecina, Jiri Brynda, Lukas Vrzal, Ramachandran Gnanasekaran, Magdalena Horejsi, Saltuk M. Eyrilmez, Jan Rezac, Martin Lepsik, Pavlina Rezacova, Pavel Hobza, Pavel Majer, Vaclav Veverka, Jindrich Fanfrlik
Article
Chemistry, Physical
Robert Sedlak, Saltuk M. Eyrilmez, Pavel Hobza, Dana Nachtigallova
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Multidisciplinary
Amrit Sarmah, Pavel Hobza
Article
Chemistry, Multidisciplinary
Haresh Ajani, Adam Pecina, Saltuk M. Eyrilmez, Jindrich Fanfrlik, Susanta Haldar, Jan Rezac, Pavel Hobza, Martin Lepsik
Article
Chemistry, Physical
Michaela Nekardova, Ladislava Vymetalova, Prashant Khirsariya, Silvia Kovacova, Michaela Hylsova, Radek Jorda, Vladimir Krystof, Jindrich Fanfrlik, Pavel Hobza, Kamil Paruch