Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery.

Lipid-mediated delivery of active pharmaceutical ingredients (API) opened new possibilities in advanced therapies. By encapsulating an API into a lipid nanocarrier (LNC), one can safely deliver APIs not soluble in water, those with otherwise strong adverse effects, or very fragile ones such as nucleic acids. However, for the rational design of LNCs, a detailed understanding of the composition-structure-function relationships is missing.

Light-Programmable g-CN Microrobots with Negative Photogravitaxis for Photocatalytic Antibiotic Degradation.

Microrobots enhance contact with pollutants through their movement and flow-induced mixing, substantially improving wastewater treatment efficiency beyond traditional diffusion-limited methods. g-CN is an affordable and environmentally friendly photocatalyst that has been extensively researched in various fields such as biomedicine and environmental remediation. However, compared to other photocatalytic materials like TiO and ZnO, which are widely used in the fabrication of micro- and nanorobots, research on g-CN for these applications is still in its early stages.

Association of BCHE gene SNP rs1803274 (K-variant) and rs3495 with obesity in Pakistani population group.

Background: Obesity plays a crucial role in the development of metabolic disorders including diabetes, coronary and renal diseases. There are several factors involved in the pathology of obesity, including chronic inflammation and exposure to environmental contaminants. Recently, the cholinergic co-hydrolyzing enzyme BChE has been associated with clinical conditions such as diabetes and obesity.

Atomistic Insights Into Interaction of Doxorubicin With DNA: From Duplex to Nucleosome.

Doxorubicin (DOX) is a widely used chemotherapeutic agent known for intercalating into DNA. However, the exact modes of DOX interactions with various DNA structures remain unclear. Using molecular dynamics (MD) simulations, we explored DOX interactions with DNA duplexes (dsDNA), G-quadruplex, and nucleosome.

Preparation and Physical Properties of Quaternary MnFeSiAl Alloy Powders with Heusler and β-Mn Structures.

Manganese-based alloys with the composition MnFeZ (Z = Si, Al) have been extensively investigated in recent years due to their potential applications in spintronics. The MnFeSi alloy, prepared in the form of ingots, powders, or ribbons, exhibits either a cubic full-Heusler (2) structure, an inverse-Heusler (XA) structure, or a combination of both. In contrast, the MnFeAl alloy has so far been synthesized only in the form of ingots, featuring a primitive cubic (β-Mn type) structure.

Smart oxygen monitoring in hospitals: a pilot study during COVID-19.

During 2020-2021, the COVID-19 pandemic exposed significant vulnerabilities in hospital safety, with oxygen-related fires and explosions occurring at twice the usual rate. This highlighted insufficient preparedness for increased oxygen therapy demands and the associated risks of oxygen-enriched atmospheres. This study aimed to develop and test a smart monitoring system to detect increased oxygen concentrations in hospital environments, mitigating the risk of fires.

Curcumin: A Potential Detoxifier Against Chemical and Natural Toxicants.

The human body gets exposed to a variety of toxins intentionally or unintentionally on a regular basis from sources such as air, water, food, and soil. Certain toxins can be synthetic, while some are biological. The toxins affect the various parts of the body by activating numerous pro-inflammatory markers, like oxidative stresses, that tend to disturb the normal function of the organs ultimately.

Highly stable lithium metal anodes enabled by bimetallic metal-organic frameworks derivatives-modified carbon cloth.

Lithium (Li) metal anodes hold great promise for next-generation secondary batteries with high energy density. Unfortunately, several problems such as Li dendrite growth, low Coulombic efficiency and poor cycle life hinder the commercialization of Li metal anodes. Herein, we design a highly lithiophilic carbon cloth host modified with Sn-doped zinc oxide (ZnO) (ZnSn-CC) directly derived from a bimetallic ZnSn metal-organic framework (ZnSn-MOF), which boosts uniform Li plating/stripping during charge-discharge and effectively protects the Li metal anode.

Novel application of sinh cosh optimizer for robust controller design in hybrid photovoltaic-thermal power systems.

Load frequency control (LFC) is critical for maintaining stability in interconnected power systems, addressing frequency deviations and tie-line power fluctuations due to system disturbances. Existing methods often face challenges, including limited robustness, poor adaptability to dynamic conditions, and early convergence in optimization. This paper introduces a novel application of the sinh cosh optimizer (SCHO) to design proportional-integral (PI) controllers for a hybrid photovoltaic (PV) and thermal generator-based two-area power system.

Cross-Coupling Reactions with Nickel, Visible Light, and -Butylamine as a Bifunctional Additive.

Transition metal catalysis is crucial for the synthesis of complex molecules, with ligands and bases playing a pivotal role in optimizing cross-coupling reactions. Despite advancements in ligand design and base selection, achieving effective synergy between these components remains challenging. We present here a general approach to nickel-catalyzed photoredox reactions employing -butylamine as a cost-effective bifunctional additive, acting as the base and ligand.

Gold(I) N-heterocyclic carbene complexes show strong proapoptotic, antioxidant and anti-inflammatory effects in A2780 and endothelial cells.

A series of eight gold(I) N-heterocyclic carbene (NHC) complexes [Au(IMes)(Ln)] based on 1,3-bis(2,4,6-trimethylphenyl)imidazole-2-ylidene (IMes) and 7-azaindole derivatives (HLn), where n = 1-8 for HL1 = 5-fluoro-7-azaindole, HL2 = 5-bromo-7-azaindole, HL3 = 3-chloro-7-azaindole, HL4 = 3-iodo-7-azaindole, HL5 = 5-bromo-3-chloro-7-azaindole, HL6 = 5-bromo-3-iodo-7-azaindole, HL7 = 4-chloro-2-methyl-7-azaindole and HL8 = 7-azaindole, was prepared, characterised and studied for their in vitro anti-cancer and anti-inflammatory effects. The complexes showed significant cytotoxicity on human ovarian cancer cell lines (A2780, IC ≈ 8-19 μM and A2780R, IC ≈ 8-19 μM) and lowered toxicity in normal HaCat and MRC-5 cells. Cellular effects of the selected complexes 1 and 7 were evaluated in A2780 cells using flow cytometry.

Optimal parameter identification of photovoltaic systems based on enhanced differential evolution optimization technique.

Identifying the parameters of a solar photovoltaic (PV) model optimally, is necessary for simulation, performance assessment, and design verification. However, precise PV cell modelling is critical for design due to many critical factors, such as inherent nonlinearity, existing complexity, and a wide range of model parameters. Although different researchers have recently proposed several effective techniques for solar PV system parameter identification, it is still an interesting challenge for researchers to enhance the accuracy of the PV system modelling.

Improved Ammonia Synthesis and Energy Output from Zinc-Nitrate Batteries by Spin-State Regulation in Perovskite Oxides.

Electrocatalytic nitrate reduction to ammonia (eNRA) is a promising route toward environmental sustainability and clean energy. However, its efficiency is often limited by the slow conversion of intermediates due to spin-forbidden processes. Here, we introduce a novel A-site high-entropy strategy to develop a new perovskite oxide (LaPrNdBaSr)CoO (LPNBSC) for eNRA.

Microstructure and magnetism of austenitic steels in relation to chemical composition, severe plastic deformation, and solution annealing.

Three types of commercial austenitic stainless steels, 1.4307 (AISI 304 L), 1.4404 (AISI 316 L) 1.

Efficient pressure regulation in nonlinear shell-and-tube steam condensers via a Novel TDn(1 + PIDn) controller and DCSA algorithm.

Steam condensers are vital components of thermal power plants, responsible for converting turbine exhaust steam back into water for reuse in the power generation cycle. Effective pressure regulation is crucial to ensure operational efficiency and equipment safety. However, conventional control strategies, such as PI, PI-PDn and FOPID controllers, often struggle to manage the nonlinearities and disturbances inherent in steam condenser systems.

Can We Ever Develop an Ideal RNA Force Field? Lessons Learned from Simulations of the UUCG RNA Tetraloop and Other Systems.

Molecular dynamics (MD) simulations are an important and well-established tool for investigating RNA structural dynamics, but their accuracy relies heavily on the quality of the employed force field (). In this work, we present a comprehensive evaluation of widely used pair-additive and polarizable RNA s using the challenging UUCG tetraloop (TL) benchmark system. Extensive standard MD simulations, initiated from the NMR structure of the 14-mer UUCG TL, revealed that most s did not maintain the native state, instead favoring alternative loop conformations.

Hearing thresholds at conventional and extended high frequencies in young personal listening devices' users: A pilot study.

<b>Introduction:</b> The exposure to unsafe sound levels is considered a risk factor for developing noise-induced hearing loss (NIHL). Personal listening devices (PLDs) represent a common source of recreational noise among young adults. First changes of NIHL could be detected at extended high frequencies (EHFs).

Deciphering key nano-bio interface descriptors to predict nanoparticle-induced lung fibrosis.

Background: The advancement of nanotechnology underscores the imperative need for establishing in silico predictive models to assess safety, particularly in the context of chronic respiratory afflictions such as lung fibrosis, a pathogenic transformation that is irreversible. While the compilation of predictive descriptors is pivotal for in silico model development, key features specifically tailored for predicting lung fibrosis remain elusive. This study aimed to uncover the essential predictive descriptors governing nanoparticle-induced pulmonary fibrosis.

Assessing the global dynamics of Nipah infection under vaccination and treatment: A novel computational modeling approach.

In biology and life sciences, fractal theory and fractional calculus have significant applications in simulating and understanding complex problems. In this paper, a compartmental model employing Caputo-type fractional and fractal-fractional operators is presented to analyze Nipah virus (NiV) dynamics and transmission. Initially, the model includes nine nonlinear ordinary differential equations that consider viral concentration, flying fox, and human populations simultaneously.

Translational nanorobotics breaking through biological membranes.

In the dynamic realm of translational nanorobotics, the endeavor to develop nanorobots carrying therapeutics in rational applications necessitates a profound understanding of the biological landscape of the human body and its complexity. Within this landscape, biological membranes stand as critical barriers to the successful delivery of therapeutic cargo to the target site. Their crossing is not only a challenge for nanorobotics but also a pivotal criterion for the clinical success of therapeutic-carrying nanorobots.

Creep Resistance and Microstructure Evolution in P23/P91 Welds.

This paper summarizes the results of investigations into heterogeneous P23/P91 welds after long-term creep exposure at temperatures of 500, 550 and 600 °C. Two variants of welds were studied: In Weld A, the filler material corresponded to P91 steel, while in Weld B, the chemical composition of the consumable material matched P23 steel. The creep rupture strength values of Weld A exceeded those of Weld B at all testing temperatures.

Influence of 3D Printing Conditions on Physical-Mechanical Properties of Polymer Materials.

The popularity of 3D printing technology is rapidly increasing worldwide. It can be applied to metals, ceramics, composites, hybrids, and polymers. Three-dimensional printing has the potential to replace conventional manufacturing technologies because it is cost effective and environmentally friendly.

An experimental and modelling approach to proclaim sustainable machining using avocado oil-based nano-cutting fluids.

Higher-end science and technology facilitate the human community with a sophisticated life despite it curses by abundant pollution. The alarming demand for sustainability pressurizes the manufacturing sector to ensure sustainable manufacturing. Since Molybdenum di sulfide (MoS) and avocado oil are known solid and liquid lubricants respectively, hence, it is a worthwhile attempt to implement the bio-based degradable avocado oil enriched with nano Molybdenum di sulfide (nMoS) particles as a potential machining fluid for CNC-end milling.

Advanced control parameter optimization in DC motors and liquid level systems.

In recent times, there has been notable progress in control systems across various industrial domains, necessitating effective management of dynamic systems for optimal functionality. A crucial research focus has emerged in optimizing control parameters to augment controller performance. Among the plethora of optimization algorithms, the mountain gazelle optimizer (MGO) stands out for its capacity to emulate the agile movements and behavioral strategies observed in mountain gazelles.

Applying fractional calculus to malware spread: A fractal-based approach to threat analysis.

Malware is a common word in modern era. Everyone using computer is aware of it. Some users have to face the problem known as Cyber crimes.