The stochastic Heisenberg model

The stochastic Heisenberg model is a classical mechanical model for a magnet in contact with a medium at fixed temperature. The dynamics in the infinite volume limit is a well-defined Markov process. Equilibrium states exist, and in this limit there is the possibility of multiple equilibrium states at low temperature, corresponding to different directions of magnetism.     

Frequency-domain immersion technique for accurate optical property measurements of turbid media

We demonstrate that absorption coefficient micro(a) and reduced scattering coefficient micro(s)(?) of a small turbid object can be measured to high accuracy with a frequency-domain immersion technique. For this technique the sample is immersed in a calibrated scattering medium and the optical properties are obtained from a differential measurement. Compared with conventional approaches, the immersion technique improves accuracy, minimizes variations owing to probe coupling and motion, reduces the effects of boundary conditions, and offers simple and rapid measurement once the immersion medium is calibrated. Accuracy tests of immersion-based measurements of micro(a) and micro(s)(?) agree with reference values to within 3.6% and 2.6%, respectively. These tests are limited by the accuracy of the reference samples rather than by the accuracy of the immersion medium or the precision of the immersion approach. We demonstrate the in vivo capabilities of the technique through time-resolved measurements of micro(a) and micro(s)(?) for a human hand during cuff occlusion on the upper arm.     

Radiative lifetime and hyperfine-structure studies on laser-evaporated boron

The neutral boron atom has been investigated using laser spectroscopic techniques for the first time. Radiative lifetimes have been measured for the 3p ² P and 4p ² P states and the hyperfine-structure splitting of the 4p ² P _3/2 level has been determined. Laser evaporation was used for production of free atoms. The experimental results are compared with theoretical ab initio calculations.     

In Silico Mining of Terpenes from Red-Sea Invertebrates for SARS-CoV-2 Main Protease (Mpro) Inhibitors

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent for the COVID-19 pandemic, which generated more than 1.82 million deaths in 2020 alone, in addition to 83.8 million infections. Currently, there is no antiviral medication to treat COVID-19. In the search for drug leads, marine-derived metabolites are reported here as prospective SARS-CoV-2 inhibitors. Two hundred and twenty-seven terpene natural products isolated from the biodiverse Red-Sea ecosystem were screened for inhibitor activity against the SARS-CoV-2 main protease (M^pro) using molecular docking and molecular dynamics (MD) simulations combined with molecular mechanics/generalized Born surface area binding energy calculations. On the basis of in silico analyses, six terpenes demonstrated high potency as M^pro inhibitors with ΔG_binding ≤ −40.0 kcal/mol. The stability and binding affinity of the most potent metabolite, erylosides B, were compared to the human immunodeficiency virus protease inhibitor, lopinavir. Erylosides B showed greater binding affinity towards SARS-CoV-2 M^pro than lopinavir over 100 ns with ΔG_binding values of −51.9 vs. −33.6 kcal/mol, respectively. Protein–protein interactions indicate that erylosides B biochemical signaling shares gene components that mediate severe acute respiratory syndrome diseases, including the cytokine- and immune-signaling components BCL2L1, IL2, and PRKC. Pathway enrichment analysis and Boolean network modeling were performed towards a deep dissection and mining of the erylosides B target–function interactions. The current study identifies erylosides B as a promising anti-COVID-19 drug lead that warrants further in vitro and in vivo testing.     

Mechanical performance,thermal stability and morphological analysis of date palm fiber reinforced polypropylene composites toward functional bio-products

Cellulose - Sustainable bio-materials are now potential alternatives for synthetic composites to achieve more functional green products. However, the microstructure-performance synergy is critical...     

Adsorption of Zn2+ from Synthetic Wastewater Using Dried Watermelon Rind (D-WMR): An Overview of Nonlinear and Linear Regression and Error Analysis

Sustainable wastewater treatment is one of the biggest issues of the 21st century. Metals such as Zn²⁺ have been released into the environment due to rapid industrial development. In this study, dried watermelon rind (D-WMR) is used as a low-cost adsorption material to assess natural adsorbents’ ability to remove Zn²⁺ from synthetic wastewater. D-WMR was characterized using scanning electron microscope (SEM) and X-ray fluorescence (XRF). According to the results of the analysis, the D-WMR has two colours, white and black, and a significant concentration of mesoporous silica (83.70%). Moreover, after three hours of contact time in a synthetic solution with 400 mg/L Zn²⁺ concentration at pH 8 and 30 to 40 °C, the highest adsorption capacity of Zn²⁺ onto 1.5 g D-WMR adsorbent dose with 150 μm particle size was 25 mg/g. The experimental equilibrium data of Zn²⁺ onto D-WMR was utilized to compare nonlinear and linear isotherm and kinetics models for parameter determination. The best models for fitting equilibrium data were nonlinear Langmuir and pseudo-second models with lower error functions. Consequently, the potential use of D-WMR as a natural adsorbent for Zn²⁺ removal was highlighted, and error analysis indicated that nonlinear models best explain the adsorption data.     

A Comprehensive Computational Screening of Phytochemicals Derived from Saudi Medicinal Plants against Human CC Chemokine Receptor 7 to Identify Potential Anti-Cancer Therapeutics

Homeostatic trafficking of immune cells by CC chemokine receptor 7 (CCR7) keeps immune responses and tolerance in a balance. The involvement of this protein in lymph node metastasis in cancer marks CCR7 as a penitential drug target. Using the crystal structure of CCR7, herein, a comprehensive virtual screening study is presented to filter novel strong CCR7 binding phytochemicals from Saudi medicinal plants that have a higher binding affinity for the intracellular allosteric binding pocket. By doing so, three small natural molecules named as Hit-1 (1,8,10-trihydroxy-3-methoxy-6-methylanthracen-9(4H)-one), Hit-2 (4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one), and Hit-3 (10-methyl-12,13-dihydro-[1,2]dioxolo[3,4,5-de]furo[3,2-g]isochromeno[4,3-b]chromen-8-ol) are predicted showing strong binding potential for the CC chemokine receptor 7 allosteric pocket. During molecular dynamics simulations, the compounds were observed in the formation of several chemical bonding of short bond distances. Additionally, the molecules remained in strong contact with the active pocket residues and experienced small conformation changes that seemed to be mediated by the CCR7 loops to properly engage the ligands. Two types of binding energy methods (MM/GBPBSA and WaterSwap) were additionally applied to further validate docking and simulation findings. Both analyses complement the good affinity of compounds for CCR7, the electrostatic and van der Waals energies being the most dominant in intermolecular interactions. The active pocket residue’s role in compounds binding was further evaluated via alanine scanning, which highlighted their importance in natural compounds binding. Additionally, the compounds fulfilled all drug-like rules: Lipinski, Ghose, Veber, Egan, and Muegge passed many safety parameters, making them excellent anti-cancer candidates for experimental testing.     

Electroosmosis-modulated bio-flow of nanofluid through a rectangular peristaltic pump induced by complex traveling wave with zeta potential and heat source

Electrokineticmicroperistaltic pumps are important biomechanical devices that help in targeted drugging of sick body parts. This article is focused on mathematical modeling and analysis of some important aspect of such flows in a rectangular duct with wall properties. Effects of zeta potential, heat source, and deby length are also studied. Carbon nanotubes (CNTs) in the Newtonian base fluid are assumed as drugging material. A comparison of single-walled CNTs and multiwalled CNTs is also presented. It is considered that the walls are flexible and encapsulating the region with limited permeability. The defined flow problem is modeled and analyzed analytically for the transport of CNT–water nanofluid. It is accepted that the flow is steady, nonturbulent, and propagating waves do have a considerably longer wavelength when compared to amplitude. The conditions and assumptions lead to a model of coupled partial differential equations of order two. The exact results using the eigenfunction expansion method are procured and shown accordingly. The predictions about the behavior of important parameters are displayed for single-walled CNT and multiwalled CNT—water nanofluidic behavior—using figures. The impact of sundry parametersis are analyzed. The application of the current study involved a transporting/targeted drug delivery system using peristaltic micropumps and magnetic fields in pharmacological engineering.     

Effects of photodynamic therapy evaluated in a novel three-dimensional squamous cell carcinoma organ construct of the skin

Squamous cell carcinoma (SCC) of the skin is a malignant neoplasm that occurs in all ethnic groups primarily due to chronic sun exposure and constitutes a major health problem worldwide. Novel therapies for SCC are in development but as yet no in vitro models capable of screening these therapies and their mechanism of action before proceeding to clinical trials in human subjects have emerged. For this reason we have developed and characterized a novel three-dimensional human SCC construct and validated it using photodynamic therapy (PDT), a well-established modality for treating in situ SCCs. Histologic and immunohistochemical characterization of these SCC constructs revealed epidermal and dermal de-differentiation, increased cell proliferation and expression of immunohistochemical markers specific for cutaneous SCC. Application of PDT to these constructs led to tumor regression with widespread apoptosis and necrosis within 5 days. This in vitro model consistently reproduces the tumor development and dynamics of growing SCCs in vivo and provides a useful approach for screening new treatment modalities for this form of cutaneous cancer.     

Periodicity and solutions of some rational difference equations systems

In this paper we are interested in a technique for solving some nonlinear rational systems of difference equations of third order, in three-dimensional case. Moreover, we study the periodicity of solutions for such systems. Finally, some numerical examples are presented.