On analysis of topological indices and heat of formation for benzyl sulfamoyl network via curve fitting model.

The study explores the intricate relationship between topological indices and the heat of formation in the benzyl sulfamoyl network. Topological indices of benzyl sulfamoyl networks are studied and also emphasize their properties statistically. The benzyl sulfamoyl has unique properties due to its crystalline structure and it is used in the form of artificial substance. We analyze the distributions and correlations of the benzyl sulfamoyl network with others by using statistical methods and also build a computational analysis for topological indices. The findings show a strong association between the variables, indicating that topological indices may be used to accurately predict thermodynamic characteristics and improve the effectiveness of molecular modelling and simulation procedures.

Applications of magnesium iodide structure via modified-polynomials.

A relatively recent approach in molecular graph theory for analyzing chemical networks and structures is called a modified polynomial. It emphasizes the characteristics of molecules through the use of a polynomial-based procedure and presents numerical descriptors in algebraic form. The Quantitative Structure-Property Relationship study makes use of Modified Polynomials (M-Polynomials) as a mathematical tool. M-Polynomials used to create connections between a material's various properties and its structural characteristics. In this study, we calculated several modified polynomials and gave a polynomial description of the magnesium iodide structure. Particularly, we computed first, second and modified Zagreb indices based M-polynomials. Randic index, and inverse Randic indices based M-polynomials are also computed in this work.

Hybrid constructed wetlands and filamentous fungi for treatment of mixed sewage and industrial effluents.

Developing countries face multifaceted problems of water pollution and futile measures to combat water pollution. This study was conducted to explore the potential application of sustainable nature-based solutions, hybrid constructed wetlands, and the application of filamentous fungi to treat polluted river water that receives sewage and industrial wastewater. A pilot-scale hybrid constructed wetland design comprising two types of floating plants in distinct tanks along with a floating wetland and a free-water surface wetland connected in series was commissioned and tested. The system successfully removed organic pollution (BOD 94% and COD 90%), nutrients (NH4-N and NO3-N 67% and PO4-P 81%), and heavy metals (Cr 75%, Ni 56%, and Fe 79%) in 40 h and showed a high buffering capacity to cope with the varying pollutant loads. Metagenomics analysis of treated and untreated samples of river water revealed a diversified spatial bacterial community with ~ 25% sequences related to sulfur-metabolizing bacteria, genus Sulfuricurvum. The application of an immobilized strain of A. niger as a mycoremediation technique was also tested. It successfully removed pollutants in the combined sewage and industrial wastewater present in river water: COD (96%), TSS (97%), NH4-N (65%), NO3-N (67%), and PO4-P (78%). This study demonstrated that hybrid constructed wetlands and mycoremediation can be used as sustainable wastewater treatment options in the local context and also in developing countries where most of the conventional wastewater treatment plants do not operate.

Optimization of Production Parameters for Fabrication of Gum Arabic/Whey Protein-Based Walnut Oil Loaded Nanoparticles and Their Characterization.

The encapsulation of fatty acids, including walnut oil, within complexes is a promising strategy to address challenges, for instance, low water solubility and susceptibility to oxidation while incorporating these oils into food products. Additionally, encapsulation can effectively mask undesirable odor and flavor. The current study focuses on the optimization of walnut oil nanoparticles (WON) using complexes fabricated from gum arabic and whey protein by applying a response surface methodology. The impact of three different independent variables were determined, such as surfactant mixture (33-66%), walnut oil (5-25%), and sonication time (60-300 s), under three distinct desired conditions (low, medium, and high) on four different responses, i.e., particle size, polydispersity index (PDI), moisture level, and encapsulation efficiency (EE). The findings of the present study indicate that the point prediction-based WON resulted in significantly low particle size (82.94 nm), PDI (0.19), moisture content (3.49%), and high EE (77.26%). Fourier transform infrared spectroscopy (FTIR) study demonstrated the successful encapsulation of walnut oil and wall material into nanocapsules. Differential scanning calorimetry (DSC) verified the improved thermal stability property of WON after incorporation, and scanning electron microscopy (SEM) indicated that the WON had relatively fragile and smooth surfaces, along with the presence of few porous structures. The recorded experimental data from the existing study showed that the developed formulation of WON was potentially useful as a value-added ingredient for food industries.

Topological indices and patterns in iron telluride networks.

This paper explores the complex interplay between topological indices and structural patterns in networks of iron telluride (FeTe). We want to analyses and characterize the distinct topological features of (FeTe) by utilizing an extensive set of topological indices. We investigate the relationship that these indicators have with the network's physical characteristics by employing sophisticated statistical techniques and curve fitting models. Our results show important trends that contribute to our knowledge of the architecture of the (FeTe) network and shed light on its physiochemical properties. This study advances the area of material science by providing a solid foundation for using topological indices to predict and analyses the behavior of intricate network systems. More preciously, we study the topological indices of iron telluride networks, an artificial substance widely used with unique properties due to its crystal structure. We construct a series of topological indices for iron telluride networks with exact mathematical analysis and determine their distributions and correlations using statistical methods. Our results reveal significant patterns and trends in the network structure when the number of constituent atoms increases. These results shed new light on the fundamental factors that influence material behavior, thus offering a deeper understanding of the iron telluride network and may contribute to future research and engineering of these materials.

Computation of molecular description of supramolecular Fuchsine model useful in medical data.

Supramolecular chemistry is a fascinating field that explores the interactions between molecules to create higher-order structures. In the case of the supramolecular chain of Fuchsine acid, which is a type of dye molecule, several chemical applications are possible. Fuchsine acid helps to make better medicine carriers that deliver drugs where they're needed in the body, making treatments more effective and reducing side effects. It also helps create smart materials like sensors and self-fixing plastics, which are useful in electronics, keeping our environment clean, and making new materials. In sensing and detection, the supramolecular chain of Fuchsine acid utilizes as a sensor or detector for specific analyzes. In drug delivery, the supramolecular chains of Fuchsine acid incorporated into drug delivery systems. In recent years, a common method is linking a graph to a chemical structure and using topological descriptors to study it. This technique is becoming increasingly important over time. Topological descriptors gives very useful information while studying the topology of chemical graph. In this paper, we have computed the 3D structure of supramolecular graph of Fuchsine acid. We have computed an explicit expressions of ABC index, GA index, General Randi c ´ index, first and second Zagreb index, hyper Zagreb index, H-index and F-index of supramolecular structure of Fushine acid.

Synthesis, In Vitro Biological Evaluation and Molecular Modeling of Benzimidazole-Based Pyrrole/Piperidine Hybrids Derivatives as Potential Anti-Alzheimer Agents.

Benzimidazole-based pyrrole/piperidine analogs (1-26) were synthesized and then screened for their acetylcholinesterase and butyrylcholinesterase activities. All the analogs showed good to moderate cholinesterase activities. Synthesized compounds (1-13) were screened in cholinesterase enzyme inhibition assays and showed AChE activities in the range of IC50 = 19.44 ± 0.60 µM to 36.05 ± 0.4 µM against allanzanthane (IC50 = 16.11 ± 0.33 µM) and galantamine (IC50 = 19.34 ± 0.62 µM) and varied BuChE inhibitory activities, with IC50 values in the range of 21.57 ± 0.61 µM to 39.55 ± 0.03 µM as compared with standard allanzanthane (IC50 = 18.14 ± 0.05 µM) and galantamine (IC50 = 21.45 ± 0.21 µM). Similarly, synthesized compounds (14-26) were also subjected to tests to determine their in vitro AChE inhibitory activities, and the results obtained corroborated that all the compounds showed varied activities in the range of IC50 = 22.07 ± 0.13 to 42.01 ± 0.02 µM as compared to allanzanthane (IC50 = 20.01 ± 0.12 µM) and galantamine (IC50 = 18.05 ± 0.31 µM) and varied BuChE inhibitory activities, with IC50 values in the range of 26.32 ± 0.13 to 47.03 ± 0.15 µM as compared to standard allanzanthane (IC50 = 18.14 ± 0.05 µM) and galantamine (IC50 = 21.45 ± 0.21 µM). Binding interactions of the most potent analogs were confirmed through molecular docking studies. The active analogs 2, 4, 10 and 13 established numerous interactions with the active sites of targeted enzymes, with docking scores of -10.50, -9.3, -7.73 and -7.8 for AChE and -8.97, -8.2, -8.20 and -7.6 for BuChE, respectively.

Pharmacological interventions to improve sleep in people with Alzheimer's disease: a meta-analysis of randomized controlled trials.

INTRODUCTION: This systematic review and meta-analysis evaluates the evidence from randomized controlled trials (RCTs) involving pharmacological interventions for improving sleep in people with Alzheimer's disease (AD). METHODS: A systematic literature search in eight databases from January 2000 to July 2023 focusing on RCTs that compared a pharmacological intervention with a placebo for enhancing sleep in people with AD. The authors registered the study protocol at Prospero, followed the PRISMA guidelines, and produced the pooled estimates using random-effect or IVhet models. RESULTS: Eight different interventions and 29 different sleep outcomes were examined in 14 RCTs included in this review. Eszopiclone positively affected sleep efficiency, as did orexin antagonists. However, there was no difference when melatonin was used. The interventions demonstrated low discontinuation rates and a few adverse drug reactions. CONCLUSION: Although melatonin was the most investigated intervention, the evidence for its efficacy is inconclusive. On the other hand, trazodone and orexin receptor antagonists showed promising results; however, more RCTs are needed for definite answers.

Serological and epidemiological investigation of Mycobacterium avium subspecies paratuberculosis in bovines in Pakistan.

Objective: To investigate the prevalence of paratuberculosis in cattle and buffaloes at twelve public dairy farms in Punjab, Pakistan. Methods: A total of 2181 more than two-year-old animals (1242 cattle and 939 buffaloes) were tested by avian tuberculin, i.e., killed purified protein derivative (PPD) of Mycobacterium avium paratuberculosis and indirect ELISA. Blood and fecal samples were collected from tuberculin positive animals. These samples were further processed by indirect ELISA. The data were analyzed using frequency analysis and logistic analysis procedures. Results: The prevalence of paratuberculosis at public dairy farms was 3.8%, as determined by tuberculin + ELISA test. It varied from 0.71-13.5% with a 100% herd prevalence. Multivariate logistic regression analysis revealed that species, milk production, total animals, total small ruminants, and total buffaloes were significantly associated with the occurrence of paratuberculosis. Odd ratio analysis revealed that with a one-kilogram increase in body weight, there will be a 0.006% increase in disease occurrence. With the increase in one animal in small ruminants and buffaloes, there will be 0.008% and 0.42% greater chances of developing paratuberculosis, respectively. Bivariate logistic regression analysis of cattle and buffaloes revealed that farm number, age, and total number of cattle were significantly associated with the occurrence of paratuberculosis. A one-month increase in lactation length increases the chance of tuberculosis by 0.004%; similarly, a one-liter increase in milk production increases the chance of disease by 10%. With each additional buffalo in the herd, there will be a 0.007% greater chance for the occurrence of paratuberculosis. Conclusion: This study concluded that tuberculin testing can be used in conjunction with ELISA to screen animals for paratuberculosis in countries with scarce resources, such as Pakistan. The efficacy of disease diagnosis can be improved by combining multiple tests.

In-silico analysis of potential anticancer drug for NEK7 and PPP1CA proteins overexpressed in pancreatic ductal adenocarcinoma.

NIMA-related kinase 7 (NEK7) and phosphoprotein phosphatase-1 catalytic subunit alpha (PPP1CA) are the most common proteins overexpressed in pancreatic ductal adenocarcinoma, which is the most common type of pancreatic cancer. The goal of the current study was to identify a possible NEK7 and PPP1CA therapeutic inhibitor. For this investigation, 5000 compounds were retrieved from the IMPPAT library of phytochemicals, which were docked with our respective target proteins. Also, a reference compound, gemcitabine, which is a Food and Drug Administration (FDA) approved drug, was docked with the target proteins. The binding energy of the reference compound for both the targeted proteins was -6.5 kcal/mol. The common ligand with the lowest binding energy for both targets is boeravinone B (PubChem ID: 14018348) with -9.2 kcal/mol of NEK7 and -7.6 kcal/mol for PPP1CA. The compound was further investigated through density function theory (DFT) and molecular dynamic simulation analysis. The root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), and hydrogen bonding analysis indicated the stability of the boeravinone B with the target proteins (NEK7 and PPP1CA).Communicated by Ramaswamy H. Sarma.

On topological analysis of two-dimensional covalent organic frameworks via M-polynomial.

Covalent organic frameworks (ZnP-COFs) made of zinc-porphyrin have become effective materials with a variety of uses, including gas storage and catalysis. To simulate the structural and electrical features of ZnP-COFs, this study goes into the computation of polynomials utilizing degree-based indices. We gave a methodical study of these polynomial computations using Excel, illustrating the complex interrelationships between the various indices. Degree-based indices provide valuable insights into the connectivity of vertices within a network. M-polynomials, on the other hand, offer a mathematical framework for representing and studying the properties of 2D COFs. By encoding structural information into a polynomial form, M-polynomials facilitate the calculation of various topological indices, including the Wiener index, Zagreb indices, and more. The different behavior of ZnP-COFs based on degree-based indices was illustrated graphically, and this comparison provided insightful information for prospective applications and the construction of innovative ZnP-COF structures. Moreover, we discuss the relevance of these techniques in the broader context of materials science and the design of functional covalent organic frameworks.

Double edge resolving set and exchange property for nanosheet structure.

The exploration of edge metric dimension and its applications has been an ongoing discussion, particularly in the context of nanosheet graphs formed from the octagonal grid. Edge metric dimension is a concept that involves uniquely identifying the entire edge set of a structure with a selected subset from the vertex set, known as the edge resolving set. Let's consider two distinct edge resolving sets, denoted as Re1 and Re2, where Re1≠Re2. In such instances, it indicates that the graph G possesses a double-edge resolving set. This implies the existence of two different subsets of the vertex set, each capable of uniquely identifying the entire edge set of the graph. In this article, we delve into the edge metric dimension of nanosheet graphs derived from the octagonal grid. Additionally, we initiate a discussion on the exchange property associated with the edge resolving set. The exchange property holds significance in the study of resolving sets, playing a crucial role in comprehending the structure and properties of the underlying graph.

On topological indices and entropy measures of beryllonitrene network via logarithmic regression model.

Chemical graph theory, a subfield of graph theory, is used to investigate chemical substances and their characteristics. Chemical graph analysis sheds light on the connection, symmetry, and reactivity of molecules. It supports chemical property prediction, research of molecular reactions, drug development, and understanding of molecular networks. A crucial part of computational chemistry is chemical graph theory, which helps researchers analyze and manipulate chemical structures using graph algorithms and mathematical models. Beryllonitrene , a compound of interest due to its potential applications in various fields, is examined through the lens of graph theory and mathematical modeling. The study involves the calculation and interpretation of topological indices and graph entropy measures, which provide valuable insights into the structural and energetic properties of Beryllonitrene's molecular graph. Logarithmic regression models are employed to establish correlations between these indices, entropy, and other relevant molecular attributes. The results contribute to a deeper understanding of Beryllonitrene's complex characteristics, facilitating its potential applications in diverse scientific and technological domains. In this study, degree-based topological indices TI are determined, as well as the entropy of graphs based on these TI .

On characterization of entropy measure using logarithmic regression model for Copper(II) Fluoride.

The versatile uses of Copper(II) Fluoride (CuF2) are well known; these include its usage as a precursor in chemical synthesis as well as its contribution to the creation of sophisticated materials and electronics. There are interesting opportunities to study the interactions between these elements because of their unique crystal structure, which contains copper ions and fluoride anions. Its potential in optoelectronic devices and conductive qualities also make it a viable material for next-generation technologies. To better understand the structural properties of CuF2 and how they affect its entropy, we present new Zagreb indices in this study and use them to calculate entropy measures. We also build a regression model to clarify the relationship between the calculated indices and entropy levels. The findings of our investigation offer significant understanding regarding the ability of the suggested Zagreb indices to extract meaningful content and their correlation with entropy in the context of CuF2. This information is important for understanding CuF2 alloys and for exploring related complex materials.

Evaluating sustainable municipal solid waste management scenarios: A multicriteria decision making approach.

Due to increasing urbanization and population growth, municipal solid waste management (MSWM) is a significant environmental concern in developing countries. Inadequate waste management systems lead to environmental pollution, health hazards, and economic losses. While considering the challenges and limitations, policymakers and authorities need to opt for such waste management scenarios that are environmentally friendly and resolve energy issues. Ten MSWM scenarios were developed and evaluated using seven different criteria. Four multi-criteria decision-making (MCDM) techniques, namely fuzzy logic, AHP, TOPSIS, and PROMETHEE II, were employed to rank the scenarios and identify the most appropriate option for solid waste management in Lahore. This study highlights that the optimal waste management approach comprises a composition of 54% anaerobic digestion, 37% gasification, and 9% landfill technologies. These percentages collectively represent the most suitable and effective strategies for the city's waste management needs. All the MCDM techniques consistently produce similar results. These scenarios have broader applicability across cities in Central Asia and beyond. The study's findings are aligned to promote sustainable and environmentally friendly MSWM practices. These findings endorse implementing strategies and measures aimed at fostering environmental sustainability and the responsible handling of waste, serving as a valuable reference for various regions.

Corrigendum to "Impact of Nigeria's industrial sector on level of inefficiency for energy consumption: Fisher Ideal index decomposition analysis" [Heliyon 7, Issue 5, May 2021, article e06952].

[This corrects the article DOI: 10.1016/j.heliyon.2021.e06952.].

On analysis of iron (II) chloride via graph entropy measures and statistical models.

The crystalline material that is greenish-white and dissolves in water is iron chloride. It is utilized in sewage treatment, dyeing, and medicine. Graph entropy plays a significant role in measuring the complexity of atoms, molecules, and structures in nature. It has specific chemical applications in biology, neuroscience, and chemistry. A compound's molecular structure consists of many atoms. Particularly, hydrocarbons are a chemical combination of hydrogen and carbon atoms. In this article, we discuss the entropy of the chemical structure Iron (II) Chloride. Additionally, we discuss the idea of degree-based indices and compute the Shannon entropy(ENT) using these indices. The linear regression(LR) of various indices and entropies for iron chloride, FeCl2, is also discussed. Also, we link the degree-based indices and entropies via line fit.

Drug susceptibility, Prevalence and effect of Pseudomonas aeruginosa on wound healing of burn patients.

Objective: To determine the prevalence, antibiotic susceptibility and effect of Pseudomonas aeruginosa in relation to burn patients. METHODS: The cross-sectional study was conducted at the Centre for Advanced Studies in Vaccinology and Biotechnology, University of Balochistan, Quetta, Pakistan, from March 2018 to May 2021, and comprised pus swab cultures were isolated from inpatients with 2nd and 3rd degree burns aged up to 60 years at Bolan Medical Complex Hospital and Sandeman Provinical Hospital, the two main government tertiary care hospitals in Quetta. The samples were immediately cultured, and evaluated using biochemical tests, antibiotic susceptibility and molecular identification using polymerase chain reaction. Data was analysed using SPSS 20. RESULTS: Of the 720 burn wound samples, 424(58.9%) were positive for Pseudomonas aeruginosa; 304(42%) males and 120(16%) females (p<0.02). The overall mean age of the patients was 27.7±6.2 years (range: 1-60 years). The mean total burn surface area was not significantly different in positive 29.6±6.2% and negative 30.3±6.2% cases (p>0.05). The time leading to skin grafts in positive patients was 29.5±6.5 days compared to 22.3±6.3 days for negative patients (p< 0.007), and the time required for wound healing was 25.0±4.7 days and 16.7±5.2 days, respectively (p<0.001). Length of hospital stay of Pseudomonas aeruginosa positive patients was 38.0±7.8 days compared to 32.1±6.8 days for negative patients (p<0.001). Conclusion: Nosocomial infections and multidrug resistance species were observed frequently at the burn wound site. P. aeruginosa.

Physicochemical and Functional Properties of Moringa Seed Protein Treated with Ultrasound.

Functional and structural properties of Moringa protein concentrate (MPC), obtained from defatted Moringa oleifera seed, were investigated after treating it with an ultrasonic technique. For this purpose, dried M. oleifera seed powder was defatted and subjected to a simple protein precipitation method to generate a MPC with 73.2% protein contents. Then, a Box-Behnken design was applied to optimize the sonication treatment of MPC where ultrasound amplitude (20-80%), treatment time (5-25 min), and solute-to-solvent ratio (0.1-0.3 g/mL) were studied as factors that influence the protein solubility (PS), emulsion capacity (EC), and foaming capacity (FC) of MPC. The optimal conditions were amplitude of 58%, time of 18 min, and solute to solvent ratio of 0.18 g/mL. At these conditions, PS, EC, and FC were increased to 42, 33, and 73%, respectively, in comparison to untreated one. The structural modification by ultrasound was further confirmed by using Fourier transform infrared spectroscopy which illustrated the MPC modification through the changes in the peak width of amide-I band. Similarly, the intrinsic fluorescence spectral signature also showed a significant increase in the amino residues of MPC. In conclusion, the exposure of hydrophilic groups and the alteration of secondary and tertiary structures induced by ultrasonic treatment improved the functional characteristics of MPC.