Article
Spectroscopy
Gouri Deshpande, Jayashree Tonannavar, J. Tonannavar, Siddanagouda B. Patil, Vinay S. Kundargi, Santosh Patil, B. G. Mulimani, S. Narayana Kalkura, J. Ramana Ramya, K. Thanigai Arul
Summary: This study presents the detection of mineral constituents in human urinary calculi samples using Fourier Transform based IR and Raman spectral measurements. The identified mineral constituents can be deduced from the application of Lambert-Beer law of radiation absorption. The findings have the potential to contribute to the management of urolithiasis.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Construction & Building Technology
Vicente Timon, David Torrens-Martin, Lucia J. Fernandez-Carrasco, Sagrario Martinez-Ramirez
Summary: Density Functional Theory (DFT) was used to calculate the IR and Raman theoretical vibrational spectra of major silicate phases in Portland cement, namely beta-C2S and C3S. The results show good agreement with experimental values, providing a better understanding of the vibrational modes and confirming previous experimental assignments. The study reveals that C2S and C3S vibrations are observed in the IR spectra, while Raman spectra predominantly show vibrations related to silica groups.
CEMENT AND CONCRETE RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Yong-Pan Tian, Cheng-Cheng Wang, Fan Zhang, Sen Huang, Liang Xu, Zhuo Zhao, Bi-Hai Tong
Summary: Lithium, as a primary component of batteries, plays a critical role in economic growth. The presence of sodium ions in Li+ separation and enrichment can be addressed using crown ethers that selectively adsorb Li+ due to the size-matching effect. 1,8-dihydroxyl-4,4,5,5-tetramethylbenzo-14-crown-4 was synthesized and employed to extract lithium from a Li+/Na+ mixed solution, with interactions primarily driven by electrostatic attraction and enhanced by van der Waals interactions. The adsorption selectivity for Li+ is influenced by the number of ether oxygen atoms interacting with Li+. The addition of butyrate acid root promotes Li+ extraction efficiency but decreases Li+/Na+ separation coefficient.
Article
Polymer Science
Yiming Li, Jiaqing Liu, Ke Shui, Fan Xie, Xuan Li, Yi Lin, Zehua Zhou, Qing Zhang, Fengqi Guo, Lijun Li, Jinchong Xiao, Meng Wang, Chang-Qi Ma
Summary: In this study, a one-step protocol was developed to synthesize end-capped polymers with control over molecular weight. The research found a linear relationship between number-average molecular weight and weight-average molecular weight. The use of 4'-bromobenzo-18-crown-6 reduced end-group defects and improved the performance of the solar cells.
Article
Biochemical Research Methods
Abhishek Dhasmana, Abhishek Kumar Mishra, Ummer Bashir Khoja, Soni Mishra
Summary: In this study, a detailed computational spectroscopic investigation of sabizabulin was conducted, revealing its molecular structure and chemical properties. The findings are of great significance for further exploring the pharmacological effects of sabizabulin.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Chemistry, Multidisciplinary
Sadia Noureen, Shaukat Ali, Muhammad Anjum Zia, Muhammad Afzal, Ali Raza Ayub, Mohamed El-Naggar
Summary: New N-heterocyclic compounds with a 1,3,5 triazine core were synthesized by nucleophilic substitution reaction. The physical parameters and chemical reactivity profile of these compounds were optimized by computational methods and characterized by various experimental techniques. The tested compounds exhibited higher antibacterial activity against Gram-negative bacteria and significant antifungal activity. The interaction between the compounds and proteins resulted in conformational changes. Cytotoxicity study demonstrated the safety profile of the compounds.
REACTION CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Physical
G. Jeyanthi, C. Gnana Sambandam, C. L. Shiny, J. D. Deephlin Tarika, T. Joselin Beaula
Summary: Density Functional Theory (DFT) calculations and TD-DFT analysis were used to study the equilibrium geometries and electronic transitions of 2,4,6-Triallyloxy-1,3,5-triazine (TT), revealing intramolecular hydrogen bonds leading to intermolecular charge transfer. The molecule's bioactivity was validated by the frontier molecular orbital energy gap, and molecular docking with drug likeness factors confirmed its biological properties.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Dorsaf Ben Abdallah, Slaheddine Kamoun, Chiara Massera
Summary: The newly synthesized bis m-nitroanilinium tetrachlorocadmate (II) crystalline polymer compound exhibits semiconducting behavior with bright red-light emission under UV excitation, a large Stokes shift, and a direct band gap overlapping well with the solar spectrum. The crystal packing is consolidated by classic and non-classic hydrogen bonds and pi-pi interactions.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
T. Yadav, A. K. Vishwkarma, G. Brahmachari, I. Karmakar, P. Yadav, S. Kumar, C. Mahapatra, J. Chowdhury, R. Kumar, G. N. Pandey, P. K. Tripathi, A. Pathak
Summary: In this study, optimization of a bio-relevant molecule and its monohydrate cluster was performed, resulting in the identification of three stable conformers. The influence of a water molecule on the energy and vibrational modes of the target molecule was investigated, and the electronic structures and vibrational spectra of the conformers were computed. The obtained theoretical results were validated by comparing them with experimental data. Additionally, Raman spectra were calculated for all conformers, and electronic structures, bond energies, and other properties were determined through NBO calculations.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
T. Yadav, G. Brahmachari, I. Karmakar, P. Yadav, A. K. Prasad, A. Pathak, A. Agarwal, R. Kumar, V. Mukherjee, G. N. Pandey, R. R. F. Bento, N. P. Yadav
Summary: This study investigates the synthesis, conformational, thermodynamics, and vibrational spectroscopic studies of a bio-relevant sulfur molecule through theoretical predictions and experimental comparisons. The analysis of thermodynamic parameters, frontier bond orbital, and molecular docking studies with enzymes enhances the understanding of the structure-property relationship of the molecule.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
T. Yadav, G. Brahmachari, I. Karmakar, P. Yadav, A. Agarwal, V. Mukherjee, B. P. Bag, S. Srivastav, A. Vats, A. K. Prasad, G. N. Pandey, A. Pathak, N. K. Dubey
Summary: The study reported the synthesis, structural confirmation, thermodynamics and vibrational spectroscopic studies of N-iso-butyl, S-2-nitro-1-phenylethyl dithiocarbamate, discovering five low lying energy structures. The effects of fluorination on the most stable conformer, as well as normal coordinate analysis and natural bond orbital analysis, were investigated. Different thermodynamical quantities were also studied.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Nagendra Prasad Yadav, Anil Kumar Vishwkarma, Ajit Kumar Maddheshiya, Tarun Yadav, Srikanta Moharana, Rajneesh Kumar, Amit Pathak, Pankaj Kumar Tripathi
Summary: This study reports the vibrational spectroscopic signature, thermodynamics, and natural bond orbital analysis of 4-Cyano-4-pentylbiphenyl (5CB) and 4-Cyano-4'-hexyl diphenyl (6CB) liquid crystals. The compounds were optimized using DFT/B3LYP/6-31++G(d, p) level of theory, and most vibrational modes were within the expected range. Thermodynamical parameters, electronic properties, and stability of electronic structures were calculated and discussed. The study also predicted a strong electronic transition from HOMO to LUMO for both 5CB and 6CB, with similar MEP plots indicating electrophilic substitution near the N atom attached to the CN group. The energy gap of 5CB and 6CB compounds was found to be 4.65eV, indicating low chemical reactivity and high kinetic stability.
Article
Chemistry, Physical
S. Selvakumari, C. Venkataraju, S. Muthu, Ahmad Irfan, A. Saral
Summary: In this study, the upgraded geometrical structure, electronic and vibrational features of 5-chloro-2-hydroxypyridine were investigated using the B3LYP method with 6-311++G (d, p) basis set. Various molecular properties such as FT-IR and FT-Raman spectra, interaction energy, and electron density were analyzed. Additionally, drug likeness, environmental toxicity properties, and molecular docking were conducted to assess the compound's properties.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Ruth Pulido, Nelson Naveas, Raul J. Martin-Palma, Fernando Agullo-Rueda, Victor R. Ferro, Jacobo Hernandez-Montelongo, Gonzalo Recio-Sanchez, Ivan Brito, Miguel Manso-Silvan
Summary: In this study, the crystal structure and vibrational properties of layered monoclinic Li2MnO3 were investigated using first-principles calculations. The results were compared with experimental data, revealing the structural and vibrational characteristics of Li2MnO3 and providing a basis for further physicochemical characterization research.
Article
Chemistry, Multidisciplinary
Z. Liu, X. Zhang
Summary: A theoretical investigation of vanadium naphthalocyanine (VONc) was performed, including the molecular, electronic structures, and vibrational spectrum. The study compared VONc with other metal naphthalocyanines and found differences in symmetry and bond lengths. VONc exhibited the smallest HOMO-LUMO gap among the studied compounds. Accurate vibrational mode assignments were obtained using calculated potential energy distribution and animated pictures. A new symbol system was adopted to improve the clarity of the assignments, and corrections were made based on experimental comparisons.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Engineering, Multidisciplinary
Maria Guc, Michal Ceglowski, Mateusz Pawlaczyk, Joanna Kurczewska, Edward Reszke, Grzegorz Schroeder
Summary: The study utilized FAPA-MS for analyzing fragrance ingredients in cosmetics, offering a rapid and reliable alternative to electronic nose for on-site analysis. The developed method was successfully applied for determining fragrance ingredients in commercial cosmetics, distinguishing between high-quality and low-cost imitations. FAPA-MS was proven effective for ionization of compounds, easy sample introduction, and rapid analysis, making it a universal method for various samples.
Article
Instruments & Instrumentation
Karolina Augustyniak, Karolina Chrabaszcz, Marta Smeda, Marta Stojak, Katarzyna M. Marzec, Kamilla Malek
Summary: Label-free molecular imaging, particularly with higher magnification in FT-IR microscopy, can provide detailed insights into lung structures and histopathological features, allowing for better evaluation of chemical composition in disease models.
APPLIED SPECTROSCOPY
(2022)
Article
Biochemistry & Molecular Biology
Aleksandra Borek-Dorosz, Marek Grosicki, Jakub Dybas, Ewelina Matuszyk, Marko Rodewald, Tobias Meyer-Zedler, Michael Schmitt, Juergen Popp, Kamilla Malek, Malgorzata Baranska
Summary: The study compared the response to inflammation between isolated human eosinophils and EoL-1 cells in terms of lipid bodies (LBs) using fluorescence, Raman, and coherent anti-Stokes Raman scattering (CARS) microscopy. Differences were observed in the number and chemical composition of LBs, indicating varying manifestations of inflammatory processes depending on the cell type and stimulation.
CELLULAR AND MOLECULAR LIFE SCIENCES
(2022)
Article
Chemistry, Physical
Michal Ceglowski, Yoshi W. Marien, Sander Smeets, Lieselot De Smet, Dagmar R. D'hooge, Grzegorz Schroeder, Richard Hoogenboom
Summary: In this study, poly(2-oxazoline)-based molecularly imprinted polymers (MIPs) were developed for the detection of 2,4,5-trichlorophenoxyacetic acid (2,4,5-T) with enhanced selectivity through pyridine groups incorporation. The adsorption of 2,4,5-T was best described by a single-site Langmuir model, showing uniform binding site energies. The 4-AMP modification degrees affected the adsorption capacity and selectivity of the MIPs.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Edyta Proniewicz, Maria Starowicz, Yukihiro Ozaki
Summary: This study investigates the influence of the oxidation state of copper, the nature of the interface, the incubation time, and the structure of N-substituted phenylboronic acids on the mode of adsorption on the surface of copper oxide nanostructures. By synthesizing these compounds in a controlled manner, the researchers were able to characterize the resulting nanostructures and study the adsorption using surface-enhanced Raman spectroscopy for the first time.
Article
Chemistry, Analytical
Ewelina Wiercigroch, Pawel Swit, Agnieszka Brzozka, Lukasz Pieta, Kamilla Malek
Summary: In this study, a novel SERS immunoassay is demonstrated, operating in a dual surface enhancement and dual-tag paradigm, which improves the detection sensitivity and reliability.
Article
Chemistry, Medicinal
Edyta Proniewicz, Tomasz K. Olszewski
Summary: This study investigates the effects of copper oxidation state, interface nature, positional isomerism, and incubation time on the functionalization of copper oxide nanostructures. The results show that these factors have significant impact on the adsorption on the surface of copper oxide NSs.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Monika Soltys-Mroz, Karolina Syrek, Lukasz Pieta, Kamilla Malek, Grzegorz D. Sulka
Summary: In this study, Fe2O3-TiO2 materials were synthesized by cathodic electrochemical deposition, and the effect of hematite content on the photoelectrochemical activity of the materials was investigated. The results showed that the amount of deposited iron and hematite content increased with deposition time, directly impacting the semiconducting properties and enhancing the photoelectrochemical water oxidation and visible light response of the materials.
Article
Chemistry, Multidisciplinary
Bernadeta Dobosz, Ryszard Krzyminiewski, Malgorzata Kucinska, Marek Murias, Grzegorz Schroeder, Joanna Kurczewska
Summary: This study investigates the process of endocytosis of spin probes into yeast cells and a leukemia cell line using Electron Spin Resonance (ESR) method. The results show that spin probes can scavenge free radicals inside the cells.
APPLIED SCIENCES-BASEL
(2022)
Review
Cell Biology
Joanna Nawrot, Justyna Gornowicz-Porowska, Jaromir Budzianowski, Gerard Nowak, Grzegorz Schroeder, Joanna Kurczewska
Summary: COVID-19 infection can lead to complications such as neurological ailments, and phytotherapy may be beneficial in alleviating these conditions.
Article
Chemistry, Analytical
Monika Kujdowicz, David Perez-Guaita, Piotr Chlosta, Krzysztof Okon, Kamilla Malek
Summary: A novel approach combining infrared microscopy and machine learning was proposed to automatically predict the presence of cancer, invasiveness, and grade in urothelial bladder carcinoma (BC). The study found that the infrared imaging showed high sensitivity in identifying cancer, invasiveness, and grade, providing a potential ancillary platform for screening bladder biopsies.
Article
Engineering, Biomedical
Edyta Proniewicz, Barbara Gralec, Yukihiro Ozaki
Summary: In this study, surface-enhanced Raman scattering (SERS) and tip-enhanced Raman scattering (TERS) were used to investigate the selective adsorption of N-substituted 4-[(NH-R)(phosphono)-S-methyl]phenylboronic acids on platinum nanoparticles (PtNPs) surfaces from aqueous and air environments. The interaction between the studied compounds and PtNPs/H2O and PtNPs/air interfaces was analyzed and compared. PtNPs with a size of approximately 12 nm were synthesized via a surfactant/ion-free method, and their characteristics were determined using UV-Vis spectroscopy, dynamic light scattering (DLS), scanning electron microscopy (SEM), and X-ray powder diffraction (XRD).
JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART B-APPLIED BIOMATERIALS
(2023)
Article
Multidisciplinary Sciences
Edyta Proniewicz, Grzegorz Burnat, Helena Domin, Adam Roman, Adam Prahl, Emilia Llowska
Summary: This study synthesized multiple analogs of bradykinin and examined their biological activity on cell lines expressing B1 or B2 receptors. The mRNA expression of B1R and B2R in tumor cell lines was also determined. In addition, the adsorption of five B1R antagonists at the liquid/solid interface was discussed.
SCIENTIFIC REPORTS
(2022)
Article
Spectroscopy
E. Proniewicz
Summary: This work discusses the synthesis and characterization of biologically important nanostructures of metals (AgNPs, AuNPs, and PtNPs) and metal oxides (Cu2ONPs, CuONSs, gamma-Fe2O3NPs, ZnONPs, ZnONPs-GS, anatase-TiO2NPs, and rutile-TiO2NPs). The adsorption of a peptide (bombesin, BN) onto these nanostructures and its influence on peptide geometry and biological activity were studied using surface-enhanced Raman scattering spectroscopy (SERS). The SERS enhancement factor was determined for each metallic surface.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Biochemistry & Molecular Biology
Karolina Augustyniak, Aleksandra Pragnaca, Monika Lesniak, Marta Halasa, Agata Borkowska, Ewa Pieta, Wojciech M. Kwiatek, Claudine Kieda, Robert Zdanowski, Kamilla Malek
Summary: Circulating endothelial cell progenitors from the bone marrow have potential in repairing endothelium damage. This study used label-free Raman and FTIR imaging to distinguish between brain endothelium and endothelial progenitor cells in mice. The results showed that lipid droplets play a key role in differentiating these two cell types.
CELLULAR AND MOLECULAR LIFE SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Hsiao-Chieh Tsai, Ching-Hong Huang, Ling-Hsien Tu
Summary: Islet amyloid polypeptide (IAPP) is a polypeptide hormone co-secreted with insulin by pancreatic beta-cells. It tends to aggregate into soluble oligomers, which are considered one of the hallmarks of type II diabetes. This study successfully grafted the aggregation-induced emission molecule TPE onto IAPP, allowing real-time monitoring of IAPP oligomer formation and potential application in the diagnosis of T2D.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Aristeidis Papagiannopoulos, Aggeliki Sklapani, Nikolaos Spiliopoulos
Summary: This study presents a method for preparing Hb-based nanoparticles (NPs) using a fully biocompatible approach. These NPs have a spherical structure with a diameter ranging from 50 to 100 nm, and can form electrostatic complexes with CS at pH 4. The NPs can be pH-tunable and stable in solutions with high salt content, making them suitable for nanodelivery of nutrients and drugs.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Andrey V. Struts, Alexander V. Barmasov, Steven D. E. Fried, Kushani S. K. Hewage, Suchithranga M. D. C. Perera, Michael F. Brown
Summary: This article summarizes and reviews the osmotic stress studies of G-protein-coupled receptor rhodopsin. It is found that water plays an important role in the activation of the receptor, with at least 80 water molecules entering the receptor in the transition to the active state. If water influx is prevented, the functional transition of the receptor is reversed. These findings reveal the phenomenon of solvent swelling in the activation mechanism of rhodopsin, with water acting as an allosteric modulator of function for rhodopsin-like receptors in lipid membranes.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Maria Chiara Saija, Adela Melcrova, Wojciech Pajerski, Itay Schachter, Matti Javanainen, Marek Cebecauer, Lukasz Cwiklik
Summary: We used molecular dynamics simulations to investigate the effects of palmitoylation on a transmembrane peptide in different lipid environments. The study found that palmitoylation reduces the peptide's impact on membrane thickness, particularly in lipid-ordered and boundary environments. The hydrophobic palmitoyl chains on the peptide did not significantly affect membrane hydration. Interestingly, the boundary membrane environment was found to be highly compatible with the palmitoylated peptide. These findings have important implications for understanding cell signaling, membrane organization, and optimizing lipid membrane-based drug delivery systems.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Achanta Rishisree, Brayer Mallory, Karnaukhova Elena, Jankovic Teodora, Zdunic Gordana, Savikin Katarina, Jeremic Aleksandar
Summary: Pomegranate peel, ironwort, and chokeberry leaf extracts exhibit anti-aggregative and antitoxic properties against human amylin. They can prevent amyloidosis and cell loss in patients with Type 2 Diabetes Mellitus.
BIOPHYSICAL CHEMISTRY
(2024)
