Computational mechanistic study of the unimolecular dissociation of ethyl hydroperoxide and its bimolecular reactions with atmospheric species.

A detailed computational study of the atmospheric reaction of the simplest Criegee intermediate CHOO with methane has been performed using the density functional theory (DFT) method and high-level calculations. Solvation models were utilized to address the effect of water molecules on prominent reaction steps and their associated energies. The structures of all proposed mechanisms were optimized using B3LYP functional with several basis sets: 6-31G(d), 6-31G (2df,p), 6-311++G(3df,3pd) and at M06-2X/6-31G(d) and APFD/6-31G(d) levels of theory.

Molecular modelling guided design, synthesis and QSAR analysis of new small molecule non-lipid autotaxin inhibitors.

The lysophospholipase D autotaxin (ATX) generates lysophosphatidic acid (LPA) that activates six cognate G-protein coupled receptors (GPCR) in cancerous cells, promoting their motility and invasion. Four novel compounds were generated aided by molecular docking guided design and synthesis techniques to obtain new dual inhibitors of ATX and the lysophosphatidic acid receptor subtype 1 (LPAR1). Biological evaluation of these compounds revealed two compounds, 10 and 11, as new ATX enzyme inhibitors with potencies in the range of 218-220 nM and water solubility (>100 µg/mL), but with no LPAR1 inhibitory activity.

The infralimbic cortex and mGlu5 mediate the effects of chronic intermittent ethanol exposure on fear learning and memory.

Rationale And Objectives: Alcohol use disorder (AUD) and post-traumatic stress disorder (PTSD) often occur comorbidly. While the incidence of these disorders is increasing, there is little investigation into the interacting neural mechanisms between these disorders. These studies aim to identify cognitive deficits that occur as a consequence of fear and ethanol exposure, implement a novel pharmaceutical intervention, and determine relevant underlying neurocircuitry.

Investigating the binding affinity, interaction, and structure-activity-relationship of 76 prescription antiviral drugs targeting RdRp and Mpro of SARS-CoV-2.

SARS-CoV-2 virus outbreak poses a major threat to humans worldwide due to its highly contagious nature. In this study, molecular docking, molecular dynamics, and structure-activity relationship are employed to assess the binding affinity and interaction of 76 prescription drugs against RNA dependent RNA polymerase (RdRp) and Main Protease (Mpro) of SARS-CoV-2. The RNA-dependent RNA polymerase is a vital enzyme of coronavirus replication/transcription complex whereas the main protease acts on the proteolysis of replicase polyproteins.

Virtual screening, molecular dynamics and structure-activity relationship studies to identify potent approved drugs for Covid-19 treatment.

Computer-aided drug screening by molecular docking, molecular dynamics (MD) and structural-activity relationship (SAR) can offer an efficient approach to identify promising drug repurposing candidates for COVID-19 treatment. In this study, computational screening is performed by molecular docking of 1615 Food and Drug Administration (FDA) approved drugs against the main protease (Mpro) of SARS-CoV-2. Several promising approved drugs, including Simeprevir, Ergotamine, Bromocriptine and Tadalafil, stand out as the best candidates based on their binding energy, fitting score and noncovalent interactions at the binding sites of the receptor.

Molecular and Spectroscopic Insights of a Choline Chloride Based Therapeutic Deep Eutectic Solvent.

In this study, atomic level interactions of a 1:1 choline chloride (ChCl)/acetylsalicylic acid (ASA) therapeutic deep eutectic solvent (THDES) has been investigated by combining the molecular dynamics (MD), density functional theory (DFT), and spectroscopic (Raman and IR) techniques. Atom-atom radial distribution functions (RDFs) based on MD simulation reveal that hydrogen bonds are formed between Cl···HO and Cl···HO of the THDES, where Cl works as a bridge between ASA and Ch. Cation-anion electrostatic attractions are disrupted by highly interconnected hydrogen bonds.

A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2.

The main protease of SARS-CoV-2 is one of the important targets to design and develop antiviral drugs. In this study, we have selected 40 antiviral phytochemicals to find out the best candidates which can act as potent inhibitors against the main protease. Molecular docking is performed using AutoDock Vina and GOLD suite to determine the binding affinities and interactions between the phytochemicals and the main protease.

Preparation and Applications of Metal-Organic Frameworks (MOFs): A Laboratory Activity and Demonstration for High School and/or Undergraduate Students.

The chemistry of metal-organic frameworks (MOFs), a new class of emerging crystalline porous solids with three-dimensional (3D) networks composed of metals and multidentate organic molecules, was introduced by using three differently-shaped crystals. We reported new and mild MOF synthesis methods that are simple and devised to be performed in high school or primarily undergraduate school settings. MOF applications were demonstrated by use of our synthesized MOFs in the capture of iodine as a potentially hazardous molecule from solution and as a drug delivery system.

A possible alternative therapy for type 2 diabetes using Myristica fragrans Houtt in combination with glimepiride: in vivo evaluation and in silico support.

The current study aimed to evaluate the in vivo hypoglycemic potential of Myristica fragrans seed extract co-administered with glimepiride in Swiss albino mice. Computational tools were used to further verify the in vivo findings and to help compare this combination to the glimepiride-pioglitazone combination in terms of the binding affinity of the ligands to their respective target protein receptors and the relative stability of the drug-protein complexes. The effect of the combined therapy was observed both in alloxan- and glucose-induced hyperglycemic Swiss albino mice.

Virtual screening, molecular dynamics, density functional theory and quantitative structure activity relationship studies to design peroxisome proliferator-activated receptor-γ agonists as anti-diabetic drugs.

Type 2 diabetes (T2D) is generally characterized by elevated blood glucose levels, insulin resistance, and relative lack of insulin; however, insulin resistance is the predominant risk factor. Hence, the use of insulin sensitizer drugs to increase insulin sensitivity has gained immense interest as an attractive treatment option for T2D and their major target is a nuclear receptor PPAR-γ (peroxisome proliferator-activated receptor-γ). A wide range of synthetic insulin sensitizers such as thiazolidinedione act as PPAR-γ agonists thereby enhancing insulin action and improving hyperglycemia in patients.

Massard Prairie Restoration and Soil Microbiome Succession.

We have initially sequenced soil microbial DNA from 4 restored and 3 virgin tallgrass prairie soil samples from Ben Geren Park and Massard Prairie (Fort Smith, AR), respectively. As expected, the soil microbiomes are distinct, with several lineages of nitrogen-fixing bacteria more common in virgin tallgrass prairie. However, we predict that as restoration of tallgrass prairie in Ben Geren Park progresses, the soil microbiome of restored prairie will more closely mirror those of the virgin prairie.

A computational approach to explore and identify potential herbal inhibitors for the p21-activated kinase 1 (PAK1).

The oncogenic kinase PAK1 (p21-activated kinase 1) is involved in developing many diseases including cancers, neurofibromatosis, Alzheimer's disease, diabetes (type 2), and hypertension. Thus, it is thought to be a prominent therapeutic target, and its selective inhibitors have a huge market potential. Recently, herbal PAK1 inhibitors have gained immense interest over synthetic ones mainly due to their non-toxic effects.

Cytotoxic and anti-inflammatory resorcinol and alkylbenzoquinone derivatives from the leaves of Ardisia sieboldii.

Medicinal plants belonging to the genus Ardisia are traditionally used to cure various human diseases including inflammation and cancer. This study aimed to purify and characterize cytotoxic and anti-inflammatory compounds from Ardisia sieboldii leaves. Bioassay-guided chromatographic analyses yielded three compounds, 2-methyl-5-(8Z-heptadecenyl) resorcinol (1), 5-(8Z-heptadecenyl) resorcinol (2), and ardisiaquinone A (3), whereas liquid chromatography-electrospray ionisation-mass spectrometry chemical profiling revealed the presence of diverse resorcinol and alkylbenzoquinone derivatives in cytotoxic 70% methanol extracts.

Detection, Purity Analysis, and Quality Assurance of Adulterated Peanut (Arachis Hypogaea) Oils.

The intake of adulterated and unhealthy oils and trans-fats in the human diet has had negative health repercussions, including cardiovascular disease, causing millions of deaths annually. Sadly, a significant percentage of all consumable products including edible oils are neither screened nor monitored for quality control for various reasons. The prospective intake of adulterated oils and the associated health impacts on consumers is a significant public health safety concern, necessitating the need for quality assurance checks of edible oils.

Using Simulation to Enhance Education in an Obstetrical Nursing Course.

This pilot study describes the effects of a simulation experience on students' confidence level and performance in the clinical lab setting. Seven groups of students in an obstetrical rotation participated in a postpartum hemorrhage scenario. Roles were blindly chosen, and interventions were performed and evaluated.

Effects of Weapons on Aggressive Thoughts, Angry Feelings, Hostile Appraisals, and Aggressive Behavior: A Meta-Analytic Review of the Weapons Effect Literature.

A landmark 1967 study showed that simply seeing a gun can increase aggression-called the "weapons effect." Since 1967, many other studies have attempted to replicate and explain the weapons effect. This meta-analysis integrates the findings of weapons effect studies conducted from 1967 to 2017 and uses the General Aggression Model (GAM) to explain the weapons effect.

Bilateral symmetry of ground reaction force with a motor-controlled resistance exercise system using a mechanical advantage barbell for spaceflight.

The reduced gravity experienced during spaceflight leads to muscle and bone atrophy, and resistance exercise has proven to be an effective countermeasure. Thus, a compact computer-controlled electric-motor resistance exercise system is being developed for NASA. In order to save power, space, and weight, the torque specifications of the motor were reduced by half because of a unique barbell design that employs a two-to-one mechanical advantage.

Comparing the risk identification and management behaviors between oral health providers for patients with diabetes.

Purpose: Evidence supporting the link between periodontal disease and systemic disease continues to grow. To date, little is known about how dental professionals incorporate this information into managing diabetic patients. This study examines the risk identification and practice behaviors regarding diabetic patients among dentists, hygienists and specialists.

Weight gain and lipid-glucose profiles among patients taking antipsychotic medications: comparisons for prescriptions administered using algorithms versus usual care.

The purpose of this study was to determine if treatment strategy had a significant effect on the occurrence of physiological changes consistent with metabolic syndrome and/or type 2 diabetes in patients using atypical antipsychotic medications. The four variables assessed were: weight gain, fasting blood sugar, triglycerides and cholesterol. The two strategies compared were (1) evidence-based practice, derived from the Texas Medication Algorithm Project, and (2) practitioner preference.

Rates of depression and participation in senior centre activities in community-dwelling older persons.

The purpose of this study was to determine the role that senior citizen centres play in decreasing depression in community-dwelling older persons. A quantitative cross-sectional design was utilized. A questionnaire was used to determine demographic and lifestyle data.

RNAi silenced Dd-grp94 (Dictyostelium discoideum glucose-regulated protein 94 kDa) cell lines in Dictyostelium exhibit marked reduction in growth rate and delay in development.

Glucose-regulated 94 kDa protein (Grp94) is a resident of the endoplasmic reticulum (ER) of multicellular eukaryotes. It is a constitutively expressed protein that is overexpressed in certain abnormal conditions of the cell such as depletion of glucose and calcium, and low oxygen and pH. The protein is also implicated in diseased conditions like cancer and Alzheimer's disease.

Effects of AEC chamber selection on patient dose and image quality.

Purpose: To determine whether manipulation of the standard automatic exposure control (AEC) chamber selections reduces the patient's entrance skin exposure (ESE) without compromising image quality.

Methods: Data for density and radiation dose were gathered at 2 clinical locations by exposing abdomen and pelvis phantoms to radiation using 3 AEC chamber selection configurations. ESE (skin dose) was measured using a multipurpose dosimeter.

Ground reaction force comparison of bilateral symmetry with pneumatic resistance squat device and free weights - biomed 2009.

Unlabelled: The unloading of spaceflight leads to bone and muscle atrophy, and a pneumatic resistance squat exercise countermeasure has the potential to provide optimized controllable resistance in a lightweight and compact configuration. However each end of the barbell in the proposed device is connected to a separate resistance cylinder which could lead to bilaterally asymmetric loading. Therefore, the purpose of the study is to compare the unilateral ground reaction forces (GRF) of the new squat device compared to free weights.

Interactive variable resistance exercise system concept and preliminary results.

In order to maximize loading during resistance exercise, muscles should be heavily taxed throughout the entire range of motion for that exercise. Traditional constant resistance squats only tax the lower-extremity muscles to their limits at the "sticking region" or a critical joint configuration of the exercise cycle. Therefore, a Smith machine was modified for pneumatic resistance with appropriate computer control so that it is capable of adjusting force within a repetition of the squat exercise.

Validity and reliability of a controlled pneumatic resistance exercise device.

During the concentric portion of the free-weight squat exercise, accelerating the mass from rest results in a fluctuation in ground reaction force. It is characterized by an initial period of force greater than the load while accelerating from rest followed by a period of force lower than the external load during negative acceleration. During the deceleration phase, less force is exerted and muscles are loaded sub-optimally.