Article
Biochemistry & Molecular Biology
Joao L. Serrano, Diana Lopes, Melani J. A. Reis, Renato E. F. Boto, Samuel Silvestre, Paulo Almeida
Summary: Sixteen bis-thiobarbiturates were synthesized with moderate to excellent reactional yields, showing good antioxidant performance and XO inhibitory activity. The most potent compound exhibited low cytotoxicity and about ten-fold better inhibition than the reference drug. Further analysis on the drug-likeness, pharmacokinetics, and toxicity of this promising barbiturate compound was also conducted.
Article
Plant Sciences
Jing Yang, Yaochen Li, Yuxin He, Hongying He, Xiaoqi Chen, Tingfu Liu, Biao Zhu
Summary: The nutritional composition, bioactive compounds, volatile compounds, and potential biological activities of cultivated and wild Zingiber striolatum were compared. Various substances were measured and analyzed, and the antioxidant and hypoglycemic abilities of different extracts were tested. The results showed differences in the contents of various compounds between cultivated and wild samples, with the cultivated Z. striolatum having higher antioxidant potential and the wild Z. striolatum exhibiting better hypoglycemic activity. Both cultivated and wild Z. striolatum have a good nutritional value and biological activity, and can be used for nutritional supplementation or even in medication.
Article
Nutrition & Dietetics
Jose M. Castellano, Sara Ramos-Romero, Javier S. Perona
Summary: Oleanolic acid, a natural active substance widely present in plants, has potential therapeutic effects on multiple diseases. It exhibits various biological activities, including treatment for dyslipidemia, diabetes, and cancer. However, its hydrophobic nature poses challenges for its bioavailability.
Article
Chemistry, Physical
Rumyana Yankova, Ivaylo Tankov, Dencho Mihov, Aneliya Kostadinova
Summary: This study investigates the nonlinear optical properties and biological activity of Na2Fe(SeO4)2·2H2O (NaFeSe) and Na2Co(SeO4)2·2H2O (NaCoSe) as a function of the coordination metal nature. Experimental and theoretical studies are conducted to analyze the structural parameters and molecular electrostatic potential surfaces. The results show that NaFeSe exhibits better nonlinear optical behavior due to its higher zeta potential, while NaCoSe demonstrates more pronounced biological activity.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Umme Kulsoom, Uzma Salar, Khalid Mohammed Khan, Sridevi Chigurupati, Shazia Syed, Abdul Wadood, Ashfaq Ur Rehman, Bibi Fatima, Faiza Saleem, Muhammad Taha, Shatha Ghazi Felemban, Sudharshan Reddy Dachani, Shahnaz Perveen
Summary: The research on new strategies for diabetes mellitus has led to the development of potential drug candidates with inhibitory and scavenging effects on key factors related to the disease. The synthesized compounds showed promising activities against alpha-amylase inhibition, DPPH, and ABTS radical scavenging, indicating their potential for diabetes management.
MONATSHEFTE FUR CHEMIE
(2022)
Article
Agriculture, Multidisciplinary
Liu Xu, Xiaocao Quan, Zhong Li, Peter Maienfisch
Summary: We conducted a research program to discover novel ethylsulfonylpyridines as insecticides with a broader spectrum, wider range of uses, and/or improved properties by introducing silicon motifs and studying their biological effects. We designed a series of Oxazosulfyl analogues in which the hydrogen atom at the 5-position of the pyridyl moiety is replaced by a trialkylsilyl group and prepared these compounds using denovo synthetic methodology. Our novel ethylsulfonylpyridines exhibited excellent insecticidal activities, with the best compound, A18, reaching the activity level of the commercial standard Oxazosulfyl against Plutella xylostella.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Chemistry, Physical
Hao Wan, Alexander Bagger, Jan Rossmeisl
Summary: This study investigates the selectivity and activity of diporphyrin catalysts in electrocatalytic nitrogen reduction reaction (NRR) using density functional theory simulations. The results demonstrate that diporphyrins can selectively synthesize NH3 without producing H2 gas under ambient conditions. This is achieved through chelating adsorption of N2 between two metal atoms, enhancing the binding of N2 and promoting N2 reduction.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Biochemistry & Molecular Biology
Guangrong Liu, Mayila Kamilijiang, Aytursun Abuduwaili, Deng Zang, Nuermaimaiti Abudukelimu, Geyu Liu, Abulimiti Yili, Haji Akber AIsa
Summary: The optimum conditions for extracting Saussurea involucrata polysaccharide (SIP) were determined, and a new acidic polysaccharide SIP-II was isolated and characterized. SIP-II showed significant anti-inflammatory activity in LPS-stimulated macrophages, potentially making it a valuable ingredient in the functional food and pharmaceutical industry.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2022)
Review
Biochemistry & Molecular Biology
Maria Celeste Dias, Diana C. G. A. Pinto, Artur M. S. Silva
Summary: Flavonoids are natural antioxidants synthesized in plants, playing a crucial role in plant stress tolerance and human health with anti-inflammatory and antimicrobial properties. They also have various applications in the food industry, cosmetics, and pharmaceuticals. Developing extraction methods for flavonoids with high purity and yield is essential for their industrial use.
Review
Biochemistry & Molecular Biology
Francesca Leonelli, Luisa Maria Migneco, Alessio Valletta, Rinaldo Marini Bettolo
Summary: The review summarizes scientific activities carried out over forty-five years on stemodane diterpenes and diterpenoids, focusing on structure elucidation, biogenesis, biosynthesis, biological activity, and biotransformations.
Article
Chemistry, Physical
Sergey N. Adamovich, Igor A. Ushakov, Elizaveta N. Oborina, Alexander V. Vashchenko, Igor B. Rozentsveig, Francis Verpoort
Summary: Metallated ionic liquids, known as hydrometallatranes, were synthesized by reacting triethanolamine with metal chlorides and acetates. The structure and properties of these liquids were confirmed using various spectroscopic and analytical techniques. It was found that they had potential inhibitory or stimulating effects on specific pathogenic bacteria. This study provides valuable insights into the synthesis and applications of these metal-based compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Editorial Material
Plant Sciences
Georgy A. Romanov, Thomas Schmuelling
Summary: The free bases of cytokinins are the biologically active forms of the hormone, while cytokinin ribosides function solely as transport forms without their own biological activity.
Review
Biochemistry & Molecular Biology
Zelalai Simayi, Parhat Rozi, Xiaojun Yang, Gulimire Ababaikeri, Wugulinisa Maimaitituoheti, Xiaowei Bao, Shengjun Ma, Guzalnur Askar, Nigary Yadikar
Summary: Glycyrrhiza, a widely used Chinese herbal medicine, contains polysaccharides with various biological activities such as antioxidant, anti-tumor, and immune regulation. A systematic review of the isolations, structural characterizations, and biological activities of Glycyrrhiza polysaccharides over the past 15 years was conducted, aiming to provide new insights for further research and development.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Review
Food Science & Technology
Tiantian Tian, Wansheng Xie, Luxuan Liu, Siting Fan, Heqian Zhang, Zhiwei Qin, Chao Yang
Summary: In recent years, the emergence and development of antimicrobial peptides have been driven by the increasing drug resistance to traditional antibiotics. These peptides have gained considerable attention from scientists due to their high potency in combatting infectious pathogens. This review provides a summary of the mechanisms of action and structure-activity relationship of antimicrobial peptides, as well as their biological applications in various fields.
CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION
(2023)
Article
Chemistry, Medicinal
Manuel K. Langer, Ataur Rahman, Hymonti Dey, Trude Anderssen, Francesco Zilioli, Tor Haug, Hans -Matti Blencke, Klara Stensvag, Morten B. Strom, Annette Bayer
Summary: This study reports a promising class of antimicrobial agents, amphipathic barbiturate mimics of marine eusynstyelamides. A detailed analysis of the structure-activity relationship for cationic amphipathic barbiturates was conducted, and it was found that different cationic groups, hydrocarbon linkers, and lipophilic side chains had varying effects on their antimicrobial potency and haemolytic activity. Based on these findings, both potent narrow-spectrum and broad-spectrum barbiturates with low or no haemolytic activity were successfully prepared.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Spectroscopy
Igor Novak
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
(2020)
Article
Biochemistry & Molecular Biology
Igor Novak
Summary: The ionization of amino acids is a key concept in biochemistry, where the integration of mathematical probability concepts with biochemically relevant processes is visualized using Mathematica software. The visualizations demonstrate the intramolecular interactions and ionization variations of amino acids in water solutions, aimed at helping students appreciate the importance and consequences of amino acid ionization.
BIOCHEMISTRY AND MOLECULAR BIOLOGY EDUCATION
(2021)
Article
Chemistry, Physical
Igor Novak
Summary: The electronic structure of the photoadduct of bi(anthracene-9,10-dimethylene) was studied in the gas phase using UV photoelectron spectroscopy and quantum chemical calculations. The structure was found to be very similar to dianthracene, with both molecules containing four non-conjugated benzene moieties with butterfly shaped molecular structures.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Spectroscopy
Igor Novak
Summary: This study presents the gas-phase UV photoelectron spectra of some arylboronic acids and explores the changes in electronic structures. Comparison with spectra of other compounds shows minimal changes in ionization energies. Additionally, the appearance of new spectral bands corresponds to the ionization of C-Bσ bonding orbitals.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
(2021)
Article
Chemistry, Physical
Fatemeh Abyar, Igor Novak
Summary: This study focused on the photobiology of the trans isomer of urocanic acid, examining its role as a UV light absorber in human skin, photoisomerization, electronic structure, and photoelectron spectra. Calculations were conducted on various tautomeric forms of both cis and trans isomers, with the most stable conformers used to calculate ionization energies. Different methods were used for calculating ionization energies and photoelectron spectra, revealing the key role of orbitals localized on the C-C and C-O moieties in the ionization processes. Additionally, molecular electrostatic potential surfaces were computed for urocanic acid tautomers, and molecular structures were determined based on X-ray diffraction data.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Igor Novak
Summary: The electronic structures and valence ionization energies of three zwitterionic liquids were studied, and their relation to polarizability affecting AC conductivity was investigated. The zwitterionic liquids were found to be useful as electrolyte materials in lithium ion batteries or electric capacitors due to their AC conductivity properties.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Spectroscopy
Fatemeh Abyar, Igor Novak
Summary: The computational simulation of the photoelectron spectrum of active form of vitamin B2 was reported in the gas phase. The study determined the relative stability of eight riboflavin conformers and calculated valence ionization energies using high-level methods. The influence of riboflavin's electronic structure on its biological activity was highlighted.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Igor Novak
Summary: In this study, the electronic structures of porphyrin's structural isomers and corrole tautomers were investigated using the Green's function method (OVGF), a high-level ab initio method. The vertical, valence ionization energies were calculated and gas phase photoelectron spectra were simulated based on these ionization energies. The Franck-Condon analysis of vibronic effects was performed, and the changes between molecular geometries in neutral and ionic ground state were discussed. The relative energies for isomers were calculated using the composite G4MP2 method. The results provide insights into the effects of deviation from planar geometry and changes in ring-ring linkages on the electronic structure. The study also discusses the relationship between the lowest band ionization energy and aromaticity of porphyrins and corroles.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Chemistry, Physical
Igor Novak
Summary: The electronic structures of sumanene and several heterasumanenes were calculated using a high-level ab initio method, and the influence of geometrical deviation and substituents on the electronic structure was discussed. This study provides theoretical insights for the preparation of new functional materials.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Chemistry, Physical
Igor Novak
Summary: The electronic structures and valence ionizations of three mesoionic compounds were studied using high-level ab initio methods, and the influence on chemical reactivity and aromaticity was discussed.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Fatemeh Abyar, Igor Novak
Summary: We simulated the photoelectron spectra of thiamine compounds in the gas phase and analyzed the ionization processes and spectral features. The results provide insights into the electronic structure and biological activity of thiamine.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Chemistry, Physical
Igor Novak
Summary: The electronic structures and valence ionizations of seven nitrosobenzene derivatives were investigated using advanced ab initio methods. The valence electronic structure was found to depend on the number and position of nitroso substituents. The electronic structures of azodioxide geometric isomers and their monomers were also discussed in relation to photodissociation and dimerization reactions.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Physical
Igor Novak
Summary: In this study, the vertical valence ionization energies of pentalene and its derivatives were calculated using the high-level ab initio coupled-cluster method. The valence electronic structures were found to be influenced by the number, type, and position of substituents. The calculated ionization energies were used to simulate UV photoelectron spectra, and the effects of substituents on ionization energies and electronic structure were analyzed. The antiaromaticity and bis-annulation effects in pentalenes were also discussed.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
Article
Education, Scientific Disciplines
Igor Novak
Summary: This article describes a simple and quantitative graphical method for solving chemical equilibrium problems and quantifying the advancement of reversible reactions at equilibrium. The method involves plotting polynomial functions to represent the variation in moles of reactants and products with reaction advancement. The intersection point of these functions gives the advancement ratio for a reversible reaction at equilibrium. This quantitative approach complements the qualitative Le Chatelier's principle and can be applied to any single-equation equilibrium system.
CHEMISTRY TEACHER INTERNATIONAL
(2022)
Article
Chemistry, Physical
Igor Novak
Summary: The electronic structure of permanent zwitterion glycine-betaine (GBZW) was studied using the high-level ab initio method: equation-of-motion couple-cluster (EOM-CCSD) method, and the photoelectron spectra of GBZW were simulated in the valence and core ionization regions. The zwitterion showed remarkable stability with a standard enthalpy of formation Delta H-f(o)(g) = -313.6 kJ/mol and a 1st ionization energy 2 eV lower compared to the parent glycine, which helps in understanding the molecular structure of ubiquitous zwitterions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
