Computational investigation of the dynamics of the constituents in a glucose-based biodegradable deep eutectic solvent.

Atomistically detailed force field is employed to investigate the dynamics of a naturally abundant deep eutectic solvent at 328 K, composed of glucose, urea, and water in a 6:4:1 mass ratio. This study examines key dynamical processes, including translational motion, molecular reorientation, and hydrogen bond relaxation, with timescales ranging from a few picoseconds to a few nanoseconds. Characteristic times associated with the translational and the rotational motion increase with molecular size, i.

Calculation of Dielectric Spectra by Molecular Dynamics: 4-Cyano-4'-hexylbiphenyl in its Nematic Phase.

We employ classical molecular dynamics simulations to predict the experimentally validated dielectric spectra of a bulk 4-cyano-4'-hexylbiphenyl (6CB) system in the nematic phase at temperatures of 300 K and 290 K. We separately analyze the dielectric spectra parallel to the nematic director and perpendicular to it. They show different intensities and different relaxation times, with the parallel relaxation being slower (hundreds of nanoseconds) than the perpendicular (about 1 ns).

Osmolyte-induced conformational stabilization of a hydrophobic polymer.

Elucidating the mechanistic role of osmolytes on conformations of hydrophobic prototypical macromolecules in principle is the stepping stone towards understanding the effect of osmolytes on proteins. Motivated by this, we use equilibrium simulations and umbrella sampling techniques to dissect the underlying mechanism of osmolyte-induced conformational stability of a hydrophobic polymer. Our results unveil a remarkable osmolyte-dependent conformational stabilization of the polymer.

MONitoring Knockbacks in EmergencY (MONKEY) - An Audit of Disposition Outcomes in Emergency Patients with Rejected Admission Requests.

Background: Emergency Department (ED) clinicians commonly experience difficulties in referring patients to inpatient teams for hospital admission. There is limited literature reporting on patient outcomes following these complicated referrals, where ED requests for inpatient admission are rejected - which study investigators termed a "knockback".

Purpose: To identify disposition outcomes and referral accuracy in ED patients whose admission referral was initially rejected.

Structure and Orientation of Water and Choline Chloride Molecules around a Methane Hydrophobe: A Computer Simulation Study.

Recent studies have reported manifold industrial applications of aqueous choline chloride (ChCl) solution as an alternative to deep eutectic solvent. ChCl also serves as a protecting co-solvent for proteins by restricting urea to approach the protein surface and thereby maintaining the water structure around the protein. However, a detailed molecular-level picture of the ChCl and water, even in the absence of urea around a representative hydrophobe is largely lacking.

Cannabinoid hyperemesis syndrome: A 6-year audit of adult presentations to an urban district hospital.

Objective: To describe the local experience of adult patients presenting with cannabinoid hyperemesis syndrome (CHS) to an urban ED in the outer northern suburbs of Melbourne.

Methods: Retrospective chart review of adult patients presenting to the ED with a documented history of CHS or equivalent terminology from January 2015 to January 2021. Age, sex, cannabis use, clinical features, pathology results, imaging and symptomatic management were examined as well as outcomes regarding disposition, representation, morbidity and mortality.

In Silico Elucidation of Molecular Picture of Water-Choline Chloride Mixture.

Choline chloride (ChCl) is a component of several deep eutectic solvents (DESs) having numerous applications. Recent studies have reported manifold promising use of aqueous choline chloride solution as an alternative to DES, where water plays the role of the hydrogen-bond donor. The characteristic physical properties of the DESs and aqueous DES originate from the "inter-" and intraspecies hydrogen-bond network formed by the constituents.

Microscopic structural features of water in aqueous-reline mixtures of varying compositions.

Reline, a mixture of urea and choline chloride in a 2 : 1 molar ratio, is one of the most frequently used deep eutectic solvents. Pure reline and its aqueous solution have large scale industrial use. Owing to the presence of active hydrogen bond formation sites, urea and choline cations can disrupt the hydrogen-bonded network in water.

Choline Chloride as a Nano-Crowder Protects HP-36 from Urea-Induced Denaturation: Insights from Solvent Dynamics and Protein-Solvent Interactions.

Urea at sufficiently high concentration unfolds the secondary structure of proteins leading to denaturation. In contrast, choline chloride (ChCl) and urea, in 1 : 2 molar ratio, form a deep eutectic mixture, a liquid at room temperature, protecting proteins from denaturation. In order to get a microscopic picture of this phenomenon, we perform extensive all-atom molecular dynamics simulations on a model protein, HP-36.

On Perfect Clustering of High Dimension, Low Sample Size Data.

Popular clustering algorithms based on usual distance functions (e.g., the Euclidean distance) often suffer in high dimension, low sample size (HDLSS) situations, where concentration of pairwise distances and violation of neighborhood structure have adverse effects on their performance.

Azadirachtin inhibits amyloid formation, disaggregates pre-formed fibrils and protects pancreatic β-cells from human islet amyloid polypeptide/amylin-induced cytotoxicity.

The human islet amyloid polypeptide (hIAPP) or amylin is the major constituent of amyloidogenic aggregates found in pancreatic islets of type 2 diabetic patients that have been associated with β-cell dysfunction and/or death associated with type 2 diabetes mellitus (T2DM). Therefore, developing and/or identifying inhibitors of hIAPP aggregation pathway and/or compound that can mediate disaggregation of preformed aggregates holds promise as a medical intervention for T2DM management. In the current study, the anti-amyloidogenic potential of Azadirachtin (AZD)-a secondary metabolite isolated from traditional medicinal plant Neem ()-was investigated by using a combination of biophysical and cellular assays.

Salt Induced Structural Collapse, Swelling, and Signature of Aggregation of Two ssDNA Strands: Insights from Molecular Dynamics Simulation.

Molecular dynamics simulations elucidate the structural collapse shown by two ssDNAs of the same base sequence in the presence of either Na or Mg, starting from in vivo ionic concentration to higher concentrations. Initially, an increase in ion concentration facilitates the structural distortion of individual ssDNA and helps to bring them close, and for this, Mg is better than Na. However, further addition of ions leads to structural reswelling of the DNA strands and inhibits their proximity.

Friedelane, isolated from Pouzolzia indica Gaud. exhibits toxic effect against melanoma.

Melanoma is a predominant cause of skin cancer-related deaths. It was reported that, the methanolic extract of Pouzolzia Indica (P. indica) on chromatography gave five compounds (1-hentriacontanyl palmitate, myricyl alcohol, 6,7-dimethoxycoumarin, trichadonic acid and friedelane), which inhibited the acute promyelocytic leukemia cell lines, NB4, and HT93A.

Multilevel image thresholding based on 2D histogram and maximum Tsallis entropy--a differential evolution approach.

Multilevel thresholding amounts to segmenting a gray-level image into several distinct regions. This paper presents a 2D histogram based multilevel thresholding approach to improve the separation between objects. Recent studies indicate that the results obtained with 2D histogram oriented approaches are superior to those obtained with 1D histogram based techniques in the context of bi-level thresholding.