Optoelectronic analysis of designed semi-circular shaped thiophene-based bridged Y-series NFAs for organic solar cell applications.

The highly adaptable optoelectronic and morphological properties of non-fullerene acceptors (NFAs) have made them a prominent research topic in the organic solar cell (OSC) field. This work describes the design of new molecules and investigates the potential optoelectronic aspects of remodified Y-series NFAs endowing with five new semi-circular shaped derivatives (BTPB1-BTPB5) based on the DFT-based quantum simulations. The designed molecules possess higher-lying LUMO energy levels with narrowed bandgaps and excellent coherence between the acceptor and core via inserted bridges.

Physio-metabolic alterations in Labeo rohita (Hamilton, 1822) and native predator Chitala chitala (Hamilton, 1822) in presence of an invasive species Piractus brachypomus (G. Cuvier, 1818).

A 60 days study was conducted to evaluate the physiological response of indigenous species Labeo rohita (LR) and indigenous predator Chitala chitala (CC) in presence of an invasive species Piaractus brachypomus (PB). Two treatment groups as LR + PB (T1) and LR + PB + CC (T2) with individual control groups as TLR, TPB and TCC were designed in triplicates. Fingerlings of LR, PB and CC were randomly distributed into 15 circular tanks with a stocking ratio of 1:1 and 1:1:0.

A Theoretical Investigation for Exploring the Potential Performance of Non-Fullerene Organic Solar Cells Through Side-Chain Engineering Having Diphenylamino Groups to Enhance Photovoltaic Properties.

The development of ecofriendly fabrication phenomenon is essential requirement for commercialization of non-fullerene acceptors. Recently, end-capped modeling is employed for computational design of five non-fullerene acceptors to elevate various photovoltaic properties. All new molecules are formulated by altering the peripheral acceptors of CH-2F and DFT methodology is employed to explore the opto-electronic, morphological and charge transfer analysis.

A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptors.

In the current quantum chemical study, indacenodithiophene donor core-based the end-capped alterations of the reference chromophore BTR drafted eight A2-A1-D-A1-A2 type small non-fullerene acceptors. All the computational simulations were executed under MPW1PW91/6-31G (d, p) level of DFT. The UV-Vis absorption, open circuit voltage, electron affinity, ionization potential, the density of states, reorganization energy, orbital analysis, and non-covalent interactions were studied and compared with BTR.

Assessment of microplastic contamination in the gastrointestinal tracts of indigenous fishes from north eastern hill regions of Bhogdoi, a tributary of River Brahmaputra, India.

Microplastic (MP) pollution in freshwater environments has drawn considerable attention over the decades due to the risk posed by MPs to the aquatic fauna and human health. In this study, the occurrence of MPs was assessed from the gastrointestinal tracts (GIT) of indigenous fishes from Bhogdoi River, a tributary of River Brahmaputra, northeast hill region, Assam, India. All the fish species (n = 180) analysed showed 100% occurrence of MPs sampled from three stations of River Bhogdoi.

A quantum mechanical investigation of nanocone oxide as a drug carrier for zidovudine: AIDS drug.

Traditionally, nanocones as a drug delivery material allow controlled drug delivery close to the target area while reducing the toxicity and generic accumulation associated with traditional intravenous injection methods. In the current study, density functional theory (DFT) is employed to investigate the therapeutic potential of carbon nanocone oxide (ONC) as a carrier with zidovudine drug for the treatment of human immunodeficiency virus (HIV). The electronic ground state and excited state were studied to evaluate the drug carrier potential of ONC and Zidovudine-ONC complex.

Synthesis and Characterization of a Tertiary Composite of Cu, Mn, and g-CN: An Efficient Visible Light-Active Catalyst for Wastewater Treatment.

In this study, a tertiary composite of graphitic carbon nitride (GCN) with copper and manganese is utilized for photocatalytic degradation to add to efforts for tackling environmental pollution problems. The photocatalytic efficiency of GCN is enhanced with the doping of copper and manganese. This composite is prepared using melamine thermal self-condensation.

Host-guest coupling to potentially increase the bio-accessibility of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea by nanocarrier graphyne for brain tumor therapy, a comprehensive quantum mechanics study.

This study aimed to explore the potential of Host-Guest coupling with Nanocarrier graphyne (GPH) to enhance the bioavailability of the drug 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea (LUM) for brain tumor therapy. The electronic, geometric, and excited-state properties of GPH, LUM, and the graphyne@1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea-complex (GPH@LUM-complex) were studied using DFT B3LYP/6-31G** level of theory. The results showed that the GPH@LUM-complex was stable with negative adsorption energy (-0.

Patient-reported outcomes and patient-reported outcome measures in liver transplantation: a scoping review.

Introduction: Generic or condition-specific Patient-reported Outcome Measures (PROMs) are used to measure physical, mental, and social aspects of health to promote patient-centered care. This scoping review aims to identify and summarize generic and condition-specific PRO domains and PROMs that have been assessed and used in liver transplant (LT) candidates and recipients.

Methods: We searched Medline, Embase, Cochrane Database of Systematic Reviews and Register of Trials, PsychInfo, and CINAHL from inception to 08/26/2020.

Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study.

The nonlinear optical (NLO) properties of gold (Au) doped graphyne (GY) complexes are the subject of this quantum mechanical investigation. Detailed profiling of GY@Au, GY@Au, GY@2AuGY@2Au, and GY@3Au is accomplished at CAM-B3LYP/LANL2DZ. The differential influence of various GY based complexes on molecular geometry, vertical ionization energy (VIE), interaction energy (E), frontier molecular orbitals (FMOs), density of states (DOS), absorption maximum (λ), molecular electrostatic potential (MEP), electron density distribution map (EDDM), transition density matrix (TDM), dipole moment (μ) and non-linear optical (NLO) properties have been investigated.

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties.

This research study addresses the computational simulations of optical and nonlinear optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By precisely following DFT and TD-DFT hypothetical computations, in-depth characterization of GY@Ag, GY@Ag, GY@2Ag, GY@2Ag, and GY@3Ag is accomplished using CAM-B3LYP/LANL2DZ while the CAM-B3LYP/mixed basis set is used for study of 2GY@Ag, 2GY@Ag, 2GY@2Ag, 2GY@2Ag, and 2GY@3Ag. The effects of various graphyne surface based complexes on hyperpolarizabilities, frontier molecular orbitals (FMOs), density of states (DOS), absorption maximum ( ), binding energy ( ), dipole moment (), electron density distribution map (EDDM), transition density matrix (TDM), electrostatic potential (ESP), vertical ionization energy ( ) and electrical conductivity () have been investigated.

Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive study.

In the current study, the drug carrier efficiency of graphyne (GRP) for the transfer of the hesperetin (HPT) drug is evaluated for the first time. The GRP efficacy as a carrier is investigated using the density functional theory (DFT) technique to calculate various physiochemical characteristics such as dipole moment, bandgap, and chemical reactivity-descriptors for HPT, GRP and HPT@GRP complex. The non-covalent-interaction (NCI) plot indicated that GRP and HPT have weak interaction force, which is fundamental for the drug's noticeable offloading from the GRP carrier at its target location.

Previous Infection Combined with Vaccination Produces Neutralizing Antibodies with Potency against SARS-CoV-2 Variants.

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) continues to evolve in humans. Spike protein mutations increase transmission and potentially evade antibodies raised against the original sequence used in current vaccines. Our evaluation of serum neutralizing activity in both persons soon after SARS-CoV-2 infection (in April 2020 or earlier) or vaccination without prior infection confirmed that common spike mutations can reduce antibody antiviral activity.

HLA-E-restricted HIV-1-specific CD8+ T cell responses in natural infection.

CD8+ T cell responses restricted by MHC-E, a nonclassical MHC molecule, have been associated with protection in an SIV/rhesus macaque model. The biological relevance of HLA-E-restricted CD8+ T cell responses in HIV infection, however, remains unknown. In this study, CD8+ T cells responding to HIV-1 Gag peptides presented by HLA-E were analyzed.

Primary, Recall, and Decay Kinetics of SARS-CoV-2 Vaccine Antibody Responses.

Studies of two SARS-CoV-2 mRNA vaccines suggested that they yield ∼95% protection from symptomatic infection at least short-term, but important clinical questions remain. It is unclear how vaccine-induced antibody levels quantitatively compare to the wide spectrum induced by natural SARS-CoV-2 infection. Vaccine response kinetics and magnitudes in persons with prior COVID-19 compared to virus-naı̈ve persons are not well-defined.

Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties.

Four new Donor-Acceptor (D-A) type oligothiophenes based structures (C1-C4) were designed by substituting different acceptors moieties around tetrahedral silicon core to simulate their photovoltaic properties. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) quantum analysis were carried out to reconnoiter various parameters of solar cells. A comparative analysis has conducted between designed structures and reference molecule R to conclude our simulated results.

Dietary Practices and Barriers to Adherence to Healthy Eating among King Faisal University Students.

Proper dietary practices should be developed during the student years that will continue into the future. This study aimed to identify the eating habits and dietary practices among King Faisal University (KFU) students, explore the barriers to adherence to healthy eating, associate the understanding of healthy diets with students' characteristics, and determine the association between body mass index (BMI) and awareness of the concept of healthy diets, academic discipline, and enrollment in a nutrition course. In this cross-sectional study, students were selected randomly and a questionnaire was distributed using an electronic platform through KFU email.

Molecular diagnosis and clinico-hemato-biochemical alterations and oxidant-antioxidant biomarkers in dogs of Mizoram, India.

Background & Objectives: Babesiosis is a tick transmitted disease, infecting a wide variety of wild and domestic animals, as well as humans. This study was designed to investigate molecular diagnosis and clinic-hemato-biochemical and oxidant/antioxidant status in dogs of Mizoram, India.

Methods: A total 1200 dogs screened for babesiosis during 2017-18 and 53 dogs suspected for babesiosis by clinical signs and were confirmed by molecular diagnosis.

Chimeric Antigen Receptors Targeting Human Cytomegalovirus.

Human cytomegalovirus (CMV) is a ubiquitous pathogen that causes significant morbidity in some vulnerable populations. Individualized adoptive transfer of ex vivo expanded CMV-specific CD8+ T cells has provided proof-of-concept that immunotherapy can be highly effective, but a chimeric antigen receptor (CAR) approach would provide a feasible method for broad application. We created 8 novel CARs using anti-CMV neutralizing antibody sequences, which were transduced via lentiviral vector into primary CD8+ T cells.

Conference Report on First Certificate Course in Health Professions Educationat College of Medicine, University of Kerbala, Iraq.(September 2019).

The current status of medical education in Iraq requires complete transformation to conform to the latest trends of modern education. Presently it is compromised due to the influence of political factors, finances, weakness or fragility of planning and security. It has to be re-shaped for the future of medical education to produce good and efficient medical professionals.

Organ donation and transplant: The Islamic perspective.

Islam is the second most practiced religion globally, and the number of Muslims in Western countries has been increasing due to recent trends in migration. Studies have shown that Muslims in the Western world have more negative attitudes toward organ donation and transplantation compared with individuals from other religious backgrounds. Multiple barriers have been postulated that may prevent Muslims from exploring organ donation or transplantation.

Comparative proteomic analysis of Salmonella Typhimurium wild type and its isogenic fnr null mutant during anaerobiosis reveals new insight into bacterial metabolism and virulence.

Aim: The aim of this study was to understand the role of anaerobic regulator FNR (Fumarate Nitrate Reduction) in Salmonella Typhimurium through proteomic approach.

Methods And Results: We did label free quantitative proteomic analysis of Salmonella Typhimurium PM45 wild type and the fnr null mutant cultured under anaerobic conditions. The data revealed 153 significantly differentially expressed proteins (DEPs) in the mutant out of 1798 total proteins identified.

A Novel HIV-1 Nef Mutation in a Primary Pediatric Isolate Impairs MHC-Class I Downregulation and Cytopathicity.

HIV-1-induced cytopathicity of thymocytes is a major cause of reduced peripheral T cells and rapid disease progression observed in HIV-1-infected infants. Understanding the virulence factors responsible for thymocyte depletion has paramount importance in addressing the pathogenesis of disease progression in children. In this study, thymocyte depletion was analyzed following infection with two primary CXCR4-tropic HIV-1 pediatric isolates (PI), PI-2 and PI-2.

Antibacterial bi-layered polyvinyl alcohol (PVA)-chitosan blend nanofibrous mat loaded with Azadirachta indica (neem) extract.

The present study suggests the formation of polyvinyl alcohol (PVA)-Azadirachta indica (neem)-chitosan blend nanofibrous mat (PNCNM) by bi-layered technique under optimum processing conditions. The antibacterial activity against Staphylococcus aureus (S. aureus) bacteria, morphology, bonding behavior, thermal stability, tensile behavior and moisture management properties of the developed sample had been investigated.