Detection of nitro-aromatics using CN as an electrochemical sensor: a DFT approach.

Nitroaromatics impose severe health problems and threats to the environment. Therefore, the detection of such hazardous substances is essential to save the whole ecosystem. Herein, the CN sheet is used as an electrochemical sensor for the detection of 1,3-dinitrobenzene (1,3-DNB), trinitrotoluene (TNT), and picric acid (PA) using the PBE0/def2SVP level of theory as implemented in Gaussian 16.

Berry Pomace Extracts as a Natural Washing Aid to Mitigate Enterohaemorrhagic in Fresh Produce.

Enterohemorrhagic (EHEC) outbreaks have been frequently linked to the consumption of produce. Furthermore, produce grown on organic farms possess a higher risk, as the farmers avoid antibiotics and chemicals. This study sets out to evaluate the effectiveness of advanced postharvest disinfection processes using berry pomace extracts (BPEs) in reducing EHEC load in two common leafy greens, spinach and lettuce.

Frequency of Elevated Resting Heart Rate Among Young Healthy Adults with Normal BMI.

It was an observational, cross-sectional study conducted at Ziauddin University, Karachi, from 10th March to 31st August 2021, to investigate the frequency of elevated resting heart rate in healthy young adults with normal BMI. A total of 420 participants were recruited for the study with age ranging from 18-30 years. Subsequently, candidates with normal BMI ranging between 18-24 kg/m2 were selected for the evaluation of elevated resting heart rate (RHR).

Anticancer Properties of Ru and Os Half-Sandwich Complexes of N,S Bidentate Schiff Base Ligands Derived from Phenylthiocarbamide.

The versatile coordinating nature of N,S bidentate ligands is of great importance in medicinal chemistry imparting stability and enhancing biological properties of the metal complexes. Phenylthiocarbamide-based N,S donor Schiff bases converted into Ru /Os (cymene) complexes and characterized by spectroscopic techniques and elemental analysis. The hydrolytic stability of metal complexes to undergo metal-halide ligand exchange reaction was confirmed both by the DFT and NMR experimentation.

Investigation of Novel Benzoxazole-Oxadiazole Derivatives as Effective Anti-Alzheimer's Agents: In Vitro and In Silico Approaches.

Alzheimer's disease (AD) is a progressive neurological illness that is distinguished clinically by cognitive and memory decline and adversely affects the people of old age. The treatments for this disease gained much attention and have prompted increased interest among researchers in this field. As a springboard to explore new anti-Alzheimer's chemical prototypes, the present study was carried out for the synthesis of benzoxazole-oxadiazole analogues as effective Alzheimer's inhibitors.

Chiral Recognition of Amino Acids Using CC2 Porous Organic Cages.

Enantiomers have the same physical properties but different chemical properties due to the difference in the orientation of groups in space and thus Chiral discrimination is quite necessary, as an enantiomer of drug can have lethal effects. In this study, we used the CC2 cage for chiral discrimination of amino acids using density functional theory. The results indicated the physisorption of amino acids in the central cavity of the cage.

Determination of the Absolute Configuration of Ballonigrin Lactone A Using Density Functional Theory Calculations.

We report the determination of the absolute configuration of a diterpenoid, namely, ballonigrin lactone A (BLA), by comparison of the computed optical rotations, [α], of its two diastereomers using density functional theory (DFT) calculations to the experimental [α] value of +22.4. One of the diastereomers having configurations 4S, 5R, 6S, 10S, 15S was named "α-BLA," and the other one with configuration 4S, 5R, 6S, 10S, 15R was called "β-BLA".

Screening and MD Simulations of Thiourea Derivatives against SARS-CoV-2 in Association with Multidrug Resistance ABCB1 Transporter.

Severe acute respiratory syndrome corona virus 2 (SARS-CoV-2) is considered a global public health concern since it causes high morbidity and mortality. Recently, it has been reported that repurposed anti-COVID-19 drugs might interact with multidrug resistance ABC transporter, particularly ABCB1. In the current study, a series of thiourea derivatives were screened as potential inhibitors against SARS-CoV-2 by targeting the attachment of receptor binding domain (RBD) of spike protein with ACE2 and their interaction with human ABCB1 has also been explored.

Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions.

Two-dimensional (2D) monolayer nanomaterials are the thinnest possible membranes with interesting selective permeation characteristics. Among two-dimensional materials, graphenes and hexagonal boron nitride (h-BN) are the most promising membrane materials, which can even allow the separation of proton isotopes. The current work aims at understanding the higher reported permeability of h-BN by sequential doping of B and N atoms in graphene nanoflakes.

Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor.

In the current study, a covalent triazine framework (CTF-0) was evaluated as an electrochemical sensor against industrial pollutants , O, NO, SO, SO, and CO. The deep understanding of analytes@CTF-0 complexation was acquired by interaction energy, NCI, QTAIM, SAPT0, EDD, NBO and FMO analyses. The outcome of interaction energy analyses clearly indicates that all the analytes are physiosorbed onto the CTF-0 surface.

Synthesis, Carbonic Anhydrase II/IX/XII Inhibition, DFT, and Molecular Docking Studies of Hydrazide-Sulfonamide Hybrids of 4-Methylsalicyl- and Acyl-Substituted Hydrazide.

Carbonic anhydrases (CAs and EC 4.2.1.

Synthesis of Functionalized Thiophene Based Pyrazole Amides via Various Catalytic Approaches: Structural Features through Computational Applications and Nonlinear Optical Properties.

In the present study, pyrazole-thiophene-based amide derivatives were synthesized by different methodologies. Here, 5-Bromothiophene carboxylic acid () was reacted with substituted, unsubstituted, and protected pyrazole to synthesize the amide. It was observed that unsubstituted amide (5-bromo--(5-methyl-1-pyrazol-3-yl)thiophene-2-carboxamide () was obtained at a good yield of about 68 percent.

Impact of Resistance Training on FEV1 and Functional Exercise Capacity among COPD Patients: A Meta-analysis.

Chronic obstructive pulmonary disease (COPD) is the third leading cause of mortality and morbidity across the Globe. A meta-analysis was conducted to determine the effectiveness of different modes of resistance training on FEV1 and functional exercise capacity among COPD patients. Data bases of Cochrane, PEDro, Embase, CINAHL, PubMed and Google Scholar were searched seeking research articles of interest.

Facile Synthesis of 5-Aryl--(pyrazin-2-yl)thiophene-2-carboxamides via Suzuki Cross-Coupling Reactions, Their Electronic and Nonlinear Optical Properties through DFT Calculations.

Synthesis of 5-aryl--(pyrazin-2-yl)thiophene-2-carboxamides (-) by a Suzuki cross-coupling reaction of 5-bromo--(pyrazin-2-yl)thiophene-2-carboxamide () with various aryl/heteroaryl boronic acids/pinacol esters was observed in this article. The intermediate compound was prepared by condensation of pyrazin-2-amine () with 5-bromothiophene-2-carboxylic acid () mediated by TiCl. The target pyrazine analogs (-) were confirmed by NMR and mass spectrometry.

Finding New Precursors for Light Harvesting Materials: A Computational Study of the Fluorescence Potential of Benzanthrone Dyes.

Benzanthrone dyes are organic luminophores with excellent optoelectronic properties. This computational investigation is based on density functional theory and aims to explore the photophysical behavior of some of the reported aminobenzanthrones in addition to many unreported dyes containing different electron-donating substituents. Significant changes in the dipole moment and the overall structure of the dyes upon solvation in ethanol have been observed.

A Novel Technique for Thyroplasty Type 1, With Prolene Mesh Implant.

Objective: To analyze the efficacy of a modified approach to thyroplasty type one using prolene mesh implant.

Study Design: Interventional study.

Place And Duration Of Study: Combined Military Hospital Kharian, Pakistan, in Ent department, from July 2020 to Jan 2021.

Palladium(0) Catalyzed Synthesis of ()-4-Bromo--((3-bromothiophen-2-yl)methylene)-2-methylaniline Derivatives via Suzuki Cross-Coupling Reaction: An Exploration of Their Non-Linear Optical Properties, Reactivity and Structural Features.

A series of ()-4-bromo--((3-bromothiophen-2-yl)methylene)-2-methylaniline analogs synthesized in considerable yields through Suzuki cross-coupling reactions. Various electron donating and withdrawing functional moieties were successfully incorporated under the employed reaction conditions. Reaction of 4-bromo-2-methylaniline () with 3-bromothiophene-2-carbaldehyde () in the existence of glacial acetic acid, provided ()-4-bromo--((3-bromothiophen-2-yl)methylene)-2-methylaniline () in excellent yield (94%).

Electronic structure of polypyrrole composited with a low percentage of graphene nanofiller.

The low concentration of graphene (<5%) in graphene/polypyrrole composites makes it quite challenging to devise a theoretical model for these composites. Thus, herein, we present theoretical calculations to determine the geometric electronic and optical properties of graphene/polypyrrole composites. Ribbon and sheet models of various sizes were considered for graphene.

Parental Burnout Around the Globe: a 42-Country Study.

Unlabelled: High levels of stress in the parenting domain can lead to , a condition that has severe consequences for both parents and children It is not yet clear, however, whether parental burnout varies by culture, and if so, why it might do so. In this study, we examined the prevalence of parental burnout in 42 countries (17,409 parents; 71% mothers; M = 39.20) and showed that the prevalence of parental burnout varies dramatically across countries.

Design, synthesis, and spasmolytic activity of thiophene-based derivatives via Suzuki cross-coupling reaction of 5-bromothiophene-2-carboxylic acid: their structural and computational studies.

In the current research work, a facile synthesis of a series of novel thiophene-based derivatives of 5-bromothiophene-2-carboxylic acid ( ) have been synthesized. All analogs ( - , - ) were obtained from the coupling reaction of 5-bromothiophene-2-carboxylic acid ( ) and different arylboronic acids with moderate-to-good yields under controlled and optimal conditions. The structures of the newly synthesized compounds were characterized through spectral analysis and their spasmolytic activity, and most of the compounds exhibited potentially good spasmolytic effect.

Emerging Antimicrobial Resistance in Neonatal Sepsis.

Objective: To determine the frequency and antimicrobial sensitivity pattern of microbial agents causing neonatal sepsis.

Study Design: Descriptive study.

Place And Duration Of Study: Neonatal ICU, Fauji Foundation Hospital, Rawalpindi; Foundation University, Islabambad, from May 2017 to April 2019.

Permeation of second row neutral elements through AlP and BP nanocages; a first-principles study.

Both exohedral and endohedral complexes of second row elements doped XY (X = B, Al and Y = P) nano-cages are evaluated for thermodynamic stabilities, electronic properties and kinetic barriers. Interaction energies are calculated to deeply perceive the stability of these complexes. Further, interconversion of exohedral and endohedral complexes is explored through an unprecedented approach, where 2nd row elements translate into nano-cages through boundary crossing.

Brain network topology predicts participant adherence to mental training programs.

Adherence determines the success and benefits of mental training (e.g., meditation) programs.

The CN surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX (X = Cl, Br, I) explosives.

Explosives are quite toxic and destructive; therefore, it is necessary to not only detect them but also remove them. The adsorption behavior of NX analytes (NCl, NBr and NI) over the microporous CN surface was evaluated by DFT calculations. The nature of interactions between NX and CN was characterized by adsorption energy, NCI, QTAIM, SAPT0, NBO, EDD and FMO analysis.