keyword
https://read.qxmd.com/read/38598286/effectiveness-of-a-web-based-individual-coping-and-alcohol-intervention-program-for-children-of-parents-with-alcohol-use-problems-randomized-controlled-trial
#1
JOURNAL ARTICLE
Håkan Wall, Helena Hansson, Ulla Zetterlind, Pia Kvillemo, Tobias H Elgán
BACKGROUND: Children whose parents have alcohol use problems are at an increased risk of several negative consequences, such as poor school performance, an earlier onset of substance use, and poor mental health. Many would benefit from support programs, but the figures reveal that only a small proportion is reached by existing support. Digital interventions can provide readily accessible support and potentially reach a large number of children. Research on digital interventions aimed at this target group is scarce...
April 10, 2024: Journal of Medical Internet Research
https://read.qxmd.com/read/38590870/synthesis-solvent-role-absorption-and-emission-studies-of-cytosine-derivative
#2
JOURNAL ARTICLE
N Elangovan, Natarajan Arumugam, Abdulrahman I Almansour, Shanty Mathew, Sinouvassane Djearamane, Ling Shing Wong, Saminathan Kayarohanam
The (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino) pyrimidin-2(1H)-one (C5NV) was synthesized from cytosine and 5-nitrovanilline by simple straightforward condensation reaction. The structural characteristics of the compound was determined and optimized by WB97XD/cc-pVDZ basis set. The vibrational frequencies were computed and subsequently compared to the experimental frequencies. We investiated the electronic properties of the synthesized compound in gas and solvent phases using the time-dependent density functional theory (TD-DFT) approach, and compared them to experimental values...
April 15, 2024: Heliyon
https://read.qxmd.com/read/38577881/synthesis-topology-molecular-docking-and-dynamics-studies-of-o-phenylenediamine-derivative
#3
JOURNAL ARTICLE
T Sankar Ganesan, N Elangovan, Munusamy Thirumavalavan, Shanthi Seenan, S Sowrirajan, S Chandrasekar, Natarajan Arumugam, Abdulrahman I Almansour, Sakkarapalayam M Mahalingam, Datta Darshan V M, Subbarao Kanchi, Venketesh Sivaramakrishnan
The N, N'-(1,2-phenylene) bis (1- (4- chlorophenyl) methanimine) (CS4) was synthesized and characterized by infrared (IR), absorption (UV-vis) and NMR (1 H and 13 C) spectral analyses. The structural parameters, vibrational frequencies, potential energy and the distribution analysis (PED) were calculated by using DFT with the basis set of B3LYP/cc-pVDZ and these spectral values were compared to the experimental values. HOMO and LUMO studied were performed in order to understand the stability and biological activity of the compound...
April 5, 2024: Journal of Biomolecular Structure & Dynamics
https://read.qxmd.com/read/38505773/dcenet-based-low-light-image-enhancement-improved-by-spiking-encoding-and-convlstm
#4
JOURNAL ARTICLE
Xinghao Wang, Qiang Wang, Lei Zhang, Yi Qu, Fan Yi, Jiayang Yu, Qiuhan Liu, Ruicong Xia, Ziling Xu, Sirong Tong
The direct utilization of low-light images hinders downstream visual tasks. Traditional low-light image enhancement (LLIE) methods, such as Retinex-based networks, require image pairs. A spiking-coding methodology called intensity-to-latency has been used to gradually acquire the structural characteristics of an image. convLSTM has been used to connect the features. This study introduces a simplified DCENet to achieve unsupervised LLIE as well as the spiking coding mode of a spiking neural network. It also applies the comprehensive coding features of convLSTM to improve the subjective and objective effects of LLIE...
2024: Frontiers in Neuroscience
https://read.qxmd.com/read/38499058/next-generation-vaccines-for-tropical-infectious-diseases
#5
REVIEW
Tammy Allen, Maria Eugenia Castellanos, Paul Giacomin, Nadira D Karunaweera, Andreas Kupz, Juan Carlos LoL, Dileep Sharma, Suchandan Sikder, Bemnet Tedla, Liza van Eijk, Danica Vojisavljevic, Guangzu Zhao, Saparna Pai
Tropical infectious diseases inflict an unacceptable burden of disease on humans living in developing countries. While anti-pathogenic drugs have been widely used, they carry a constant threat of selecting for resistance. Vaccines offer a promising means by which to enhance the global control of tropical infectious diseases, but these have been difficult to develop, mostly due to the complex nature of the pathogen lifecycles. Here, we present recently developed vaccine candidates for five tropical infectious diseases in the form of a catalogue, that have either entered clinical trials or have been licenced for use...
March 16, 2024: International Journal of Infectious Diseases: IJID
https://read.qxmd.com/read/38480776/application-of-back-propagation-neural-network-in-complex-diagnostics-and-forecasting-loss-of-life-of-cellulose-paper-insulation-in-oil-immersed-transformers
#6
JOURNAL ARTICLE
M K Ngwenyama, M N Gitau
Oil-immersed transformers are expensive equipment in the electrical system, and their failure would lead to widespread blackouts and catastrophic economic losses. In this work, an elaborate diagnostic approach is proposed to evaluate twenty-six different transformers in-service to determine their operative status as per the IEC 60599:2022 standard and CIGRE brochure. The approach integrates dissolved gas analysis (DGA), transformer oil integrity analysis, visual inspections, and two Back Propagation Neural Network (BPNN) algorithms to predict the loss of life (LOL) of the transformers through condition monitoring of the cellulose paper...
March 13, 2024: Scientific Reports
https://read.qxmd.com/read/38444468/computational-analysis-of-anti-cancer-drug-hydroxyurea-adsorption-on-nanocages-of-gold-silver-and-copper-sers-and-dft-assessment
#7
JOURNAL ARTICLE
S Kumaran, V Vetrivelan, S Muthu, Abdulaziz A Al-Saadi
The use of nanostructures in targeted drug delivery is effective in decreasing anticancer drug toxicity. Here, we discuss the theoretically predicted adsorption and interaction behavior of hydroxyurea [HU] with nano metal cages (nmC). HU interact the nmC through the N4 in primary amine with energies of -29.776, -30.684 and -22.105 kcal/mol for Au, Ag and Cu cage, respectively. As a result of reactivity studies, HU complexes with nmC (Au/Ag/Cu) are becoming more electrophilic and this gives the nmC system their bioactivity...
March 15, 2024: Heliyon
https://read.qxmd.com/read/38439845/a-theoretical-and-electrochemical-impedance-spectroscopy-study-of-the-adsorption-and-sensing-of-selected-metal-ions-by-4-morpholino-7-nitrobenzofuran
#8
JOURNAL ARTICLE
Imen Chérif, Bouzid Gassoumi, Hajer Ayachi, Mosaab Echabaane, Maria Teresa Caccamo, Salvatore Magazù, Ayoub Haj Said, Boubaker Taoufik, Sahbi Ayachi
The selectivity of a novel chemosensor, based on a modified nitrobenzofurazan referred to as NBD-Morph, has been investigated for the detection of heavy metal cations (Co2+ , Pb2+ , Mg2+ , Ag+ , Cu2+ , Hg2+ , Ni2+, and Zn2+ ). The ligand, 4-morpholino-7-nitrobenzofurazan (NBD-Morph), was characterized using spectroscopic techniques including FT-IR and 1 H NMR. Vibrational frequencies obtained from FT-IR and proton NMR (1 H) chemical shifts were accurately predicted employing the density functional theory (DFT) at the B3LYP level of theory...
March 15, 2024: Heliyon
https://read.qxmd.com/read/38428162/exploring-pyrimidine-based-azo-dyes-vibrational-spectroscopic-assignments-td-dft-investigation-chemical-reactivity-homo-lumo-elf-lol-and-nci-rdg-analysis
#9
JOURNAL ARTICLE
Ahlam Roufieda Guerroudj, Ehsan Ullah Mughal, Nafeesa Naeem, Amina Sadiq, Jabir H Al-Fahemi, Basim H Asghar, Nourdine Boukabcha, Abdelkader Chouaih, Saleh A Ahmed
Theoretical computations of pyrimidine-based azo dyes were performed by the DFT approach using the B3LYP/6 - 31G(d,p) basis set. The molecules were optimized based on the same basis set by calculating the minimum energy. FMOs, DOS and GCRD were computed for kinetic stability and chemical reactivity of the selected compounds. The MEP surface was studied to locate nucleophilic and electrophilic attack zones. The energy gap was carefully studied for pyrimidine-based azo dyes. Vibrational spectroscopy was studied in the most prominent regions with respect to PED assignments...
February 28, 2024: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://read.qxmd.com/read/38384556/molecular-structure-vibrational-spectral-electron-density-analysis-on-linaloe-oil-and-molecular-docking-efficacy-against-the-therapeutic-target-on-human-immunodeficiency-virus-1-organism-viral-protein
#10
JOURNAL ARTICLE
Chandramohan Uma Maheswari
Natural traditional medicine extensively uses certain terpenes and gives plants their flavor, aroma, and color. Treatments for bacterial infections, malaria, and cardiovascular disorders, anti-inflammatory, promote circulation, and heal wounds. 3,7-Dimethyl-1,6-octadien-3-ol (Linalool) is a naturally occurring monoterpene alcohol with no cycle and is a colorless liquid. Spectral analysis such as UV absorption spectra, NMR for structure determination, and IR and Raman for vibrational analysis. The Quantum mechanical approach uses DFT, ELF, and LOL-promolecular electron density, non-relaxed, and atomic density analysis...
February 29, 2024: Heliyon
https://read.qxmd.com/read/38322968/synthesis-spectroscopic-chemical-reactivity-topology-analysis-and-molecular-docking-study-of-ethyl-5-hydroxy-2-thioxo-4-p-tolyl-6-trifluoromethyl-hexahydropyrimidine-5-carboxylate
#11
JOURNAL ARTICLE
I Umadevan, R Rajasekaran, M Anto Bennet, V Rajmohan, V Vetrivelan, K Sankar, M Raja
The organofluorine hexahydropyrimidine derivatives are used in the drug discovery due to its steric nature to hydrogen and its extreme electronegativity. The Ethyl 5-hydroxy-2-thioxo-4-( p -tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate (ETP5C) compound was synthesized and characterized by NMR (13 C and 1 H), FT-IR and UV-Vis spectroscopic techniques for experimentally and theoretically and elemental analyses, mass spectra also investigated. The most stable structure of synthesized molecule was studied by PES analysis in gas and liquid medium...
February 15, 2024: Heliyon
https://read.qxmd.com/read/38259129/the-%C3%AF-%C3%AF-dual-aromaticity-of-typical-bi-tetrazole-ring-molecule-tkx-50
#12
JOURNAL ARTICLE
Chunhai Yang, Huilong Dong, Xue Li, Ning Zhou, Yi Liu, Junxun Jin, Yinjun Wang
Two complexes of dihydroxylammonium 5,5´-bistetrazole-1,1´-diolate (TKX-50) were employed to evaluate the aromaticity of their tetrazole rings via deep analysis such as the electronic structure, the ZZ component of the natural chemical shielding tensor (NICSZZ) and component orbitals, localized orbital locator purely contributed by σ-orbitals (LOL-σ) and localized orbital locator purely contributed by π-orbitals (LOL-π), the anisotropy of the induced current density(AICD) and the ZZ component of iso-chemical shielding surface(ICSSZZ)of these tetrazole rings thereof...
January 23, 2024: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://read.qxmd.com/read/38205872/patients-perception-of-the-benefits-of-palliative-systemic-therapy-for-advanced-cancer
#13
JOURNAL ARTICLE
Shalini Subramaniam, Diana H Adams, Annette Tognela, Felicia Roncolato, Po Y Yip, Stephanie H-S Lim, Aflah Roohullah, Martin R Stockler, Belinda Kiely
BACKGROUND: Patients with advanced cancer who misunderstand their prognosis and chance of cure tend to overestimate the likely benefits of palliative systemic therapy. AIM: To determine patient perceptions of palliative systemic therapy benefits in advanced cancer. METHODS: We surveyed 104 outpatients with advanced cancer receiving systemic anticancer therapy and their treating oncologists. Patients recorded their understanding of treatment impact on chance of cure and symptoms...
January 11, 2024: Internal Medicine Journal
https://read.qxmd.com/read/38202759/beryllium-dimer-reactions-with-acetonitrile-formation-of-strong-be-be-bonds
#14
JOURNAL ARTICLE
Fei Cong, Liyan Cai, Juanjuan Cheng, Zhen Pu, Xuefeng Wang
Laser ablated Be atoms have been reacted with acetonitrile molecules in 4 K solid neon matrix. The diberyllium products BeBeNCCH3 and CNBeBeCH3 have been identified by D and 13 C isotopic substitutions and quantum chemical calculations. The stabilization of the diberyllium species is rationalized from the formation of the real Be-Be single bonds with bond distances as 2.077 and 2.058 Å and binding energies as -27.1 and -77.2 kcal/mol calculated at CCSD (T)/aug-cc-pVTZ level of theory for BeBeNCCH3 and CNBeBeCH3 , respectively...
December 28, 2023: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://read.qxmd.com/read/38189357/investigation-of-the-molecular-basis-of-halogenated-schiff-base-derivative-by-combined-crystallographic-and-computational-studies
#15
JOURNAL ARTICLE
M Siddesh, R Sharanya, L Spoorthy, Dhruva Bhat, A H Udaya Kumar, Mahesha, M K Hema, N K Lokanath
Halogenated Schiff base derivatives are gaining more popularity in supramolecular chemistry due to the synergistic effect of hydrogen and halogen-based noncovalent interactions, which helps to design novel therapeutic materials. In this work, we have examined the nature of molecular interactions to investigate the structure-functional relationship of a halogen-based derivative. The FTIR, HRMS and NMR spectroscopic techniques confirmed the formation of the desired novel Schiff base compound. Further, crystal structure studies showed an infinite 1D supramolecular chain formed by type-I halogen…halogen interaction...
January 8, 2024: Journal of Biomolecular Structure & Dynamics
https://read.qxmd.com/read/38165975/esports-experts-have-a-wide-gaze-distribution-and-short-gaze-fixation-duration-a-focus-on-league-of-legends-players
#16
JOURNAL ARTICLE
Inhyeok Jeong, Kazutoshi Kudo, Naotusgu Kaneko, Kimitaka Nakazawa
This study investigated the specific gaze control ability of expert players and low-skill players of League of Legends (LoL). Eleven expert and nine low-skill players were divided according to their official ranking. Then, the gaze movement of each participant when performing each task (e.g., easy task and moderate task) while competing against a computer artificial intelligence system was recorded. Experts were found to have a significantly wide horizontal gaze distribution. Additionally, experts had a consistently short gaze fixation duration during the moderate task...
2024: PloS One
https://read.qxmd.com/read/38156779/dissection-of-an-abc-transporter-lolcde-function-analyzed-by-photo-crosslinking
#17
JOURNAL ARTICLE
Kazuyuki Tao, Shin-Ichiro Narita, Ui Okada, Satoshi Murakami, Hajime Tokuda
The envelope of Escherichia coli contains approximately 100 different species of lipoproteins, most of which are localized to the inner leaflet of the outer membrane. The Lol (localization of lipoprotein) system, consisting of five Lol proteins, is responsible for the trafficking of lipoproteins to the outer membrane. LolCDE binds to lipoproteins destined for the outer membrane and transfers them to the periplasmic chaperone LolA. Although the cryo-EM structures of Escherichia coli LolCDE have been reported, the mechanisms by which outer membrane lipoproteins are transferred to LolA remain elusive...
December 29, 2023: Journal of Biochemistry
https://read.qxmd.com/read/38126954/dynamic-covalent-bonds-in-the-ebselen-class-of-antioxidants%C3%A2-probed-by-x-ray-quantum-crystallography
#18
JOURNAL ARTICLE
Ashi Singh, Kiran Avinash, Lorraine A Malaspina, Masoumeh Banoo, Khidhir Alhameedi, Dylan Jayatilaka, Simon Grabowsky, Sajesh Pynadath Thomas
Dynamic bonds are essential structural ingredients of dynamic covalent chemistry that involve reversible cleavage and formation of bonds. Herein, we explore the electronic characteristics of Se-N bonds in the organo-selenium antioxidant ebselen and its derivatives for their propensity to function as dynamic covalent bonds by employing high-resolution X-ray quantum crystallography and complementary computational studies. An analysis of the experimentally reconstructed X-ray wavefunctions reveals the salient electronic features of the Se-N bonds with very low electron density localized at the bonding region and a positive Laplacian value at the bond critical point...
December 21, 2023: Chemistry: a European Journal
https://read.qxmd.com/read/38115425/dynamical-self-trapping-of-two-dimensional-binary-solitons-in-cross-combined-linear-and-nonlinear-optical-lattices
#19
JOURNAL ARTICLE
K K Ismailov, G A Sekh, Mario Salerno
Dynamical and self-trapping properties of two-dimensional (2D) binary mixtures of Bose-Einstein condensates in cross-combined lattices, consisting of a one-dimensional (1D) linear optical lattice (LOL) in the x direction for the first component and a 1D nonlinear optical lattice (NOL) in the y direction for the second component, are analytically and numerically investigated. The existence and stability of 2D binary matter wave solitons in these settings are demonstrated both by variational analysis and by direct numerical integration of the coupled Gross-Pitaevskii equations...
November 2023: Physical Review. E
https://read.qxmd.com/read/38074032/the-prevalence-and-outlook-of-doping-in-electronic-sports-esports-an-original-study-and-review-of-the-overlooked-medical-challenges
#20
JOURNAL ARTICLE
Stanisław Słyk, Marcin Zarzycki, Kacper Grudzień, Gabriel Majewski, Michał Jasny, Izabela Domitrz
Background The first electronic sports (esports) tournament was recorded in 1972, and since then, gaming leagues and tournaments with prizes have been established. Nowadays, the commercialization of competitive gaming may drive players to cheat their way to success and neglect their physical and mental well-being. The issue is all the more vital, as it is often overlooked by classically educated doctors, including sports medicine specialists. The aim of this study was to investigate the current situation of doping in esports and the future of anti-doping actions in this field, as well as to present a more generalised approach and to point out and discuss other possible health risks associated with the rising popularity of esports...
November 2023: Curēus
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