Analysis and simulation study of the HIV/AIDS model using the real cases.

We construct a model to investigate HIV/AIDS dynamics in real cases and study its mathematical analysis. The study examines the qualitative outcomes and confirms the local and global asymptotic stability of both the endemic equilibrium and the disease-free equilibrium. The model's criteria for exhibiting both local and global asymptotically stable behavior are examined. We compute the endemic equilibria and obtain the existence of a unique positive endemic equilibrium. The data is fitted to the model using the idea of nonlinear least-squares fitting. Accurate parameter values are achieved by fitting the data to the model using a 95% confidence interval. The basic reproduction number is computed using parameters that have been fitted or estimated. Sensitivity analysis is performed to discover the influential parameters that impact the reproduction number and the eradication of the disease. The results show that implementing preventive measures can reduce HIV/AIDS cases.

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.

Study of some graph theoretical parameters for the structures of anticancer drugs.

Eigenvalues have great importance in the field of mathematics, and their relevance extends beyond this area to include several other disciplines such as economics, chemistry, and numerous fields. According to our study, eigenvalues are utilized in chemistry to express a chemical compound's numerous physical properties as well as its energy form. It is important to get a comprehensive understanding of the interrelationship underlying mathematics and chemistry. The anti-bonding phase is correlated with positive eigenvalues, whereas the bonding level is connected with negative eigenvalues. Additionally, the non-bonded level corresponds to eigenvalues of zero. This study focuses on the analysis of various structures of anticancer drugs, specifically examining their characteristic polynomials, eigenvalues of the adjacency matrix, matching number and nullity. Consequently, the selected structures of the aforementioned anticancer drugs exhibit stability since they are composed of closed-shell molecules, characterized by a nullity value of zero.

Valency-based structural properties of gamma-sheet of boron clusters.

Boron cluster sheets are two-dimensional boron atom-based formations called borophene. They are similar to the two-dimensional sheet known as graphene, which is composed of carbon atoms arranged in a hexagonal lattice. The unique electrical, mechanical, and thermal properties of borophene make it a sought-after substance for a variety of uses, such as catalysis, energy storage, and electronics. There are two ways to manufacture borophene: chemical vapor deposition and molecular beam epitaxy. Vertex-edge valency-based topological descriptors are a great example of a molecular descriptor that provides information on the connection of atoms in a molecule. These descriptions are based on the notion that a node's value in a molecular network is the sum of the valency of those atoms that are directly connected to that node. In this article, we discussed some novel vertex-edge (ve) and edge-vertex (ev) topological descriptors and found their formulations for the boron cluster or borophene sheets. Also, we show the numerical and graphical comparison of these descriptors in this article.

Fundamental aspects of the molecular topology of fuchsine acid dye with connection numbers.

Fuchsine acid serves as a supramolecular dye in Masson's trichrome stain, finding extensive applications in histology. It is also utilized with picric acid in Van Gieson's method to reveal red collagen fibers and in Masson's trichrome to highlight smooth muscle in contrast to collagen. Beyond these applications, it plays a crucial role in electronic fields and photonic devices as an organic semiconductor. Therefore, investigating and predicting the complex molecular structure of fuchsine acid becomes essential, serving as the foundation for understanding its physicochemical features. This article employs topological modeling, specifically a connection number edge partition, to explore the supramolecular nature of fuchsine acid. Closed formulae for key degree-based molecular descriptors are derived, aiming to illuminate the effectiveness of these descriptors for QSAR and QSPR analyses.

Edge based metric dimension of various coffee compounds.

An important dietary source of physiologically active compounds, coffee also contains phenolic acids, diterpenes, and caffeine. According to a certain study, some coffee secondary metabolites may advantageously modify a number of anti-cancer defense systems. This research looked at a few coffee chemical structures in terms of edge locating numbers or edge metric size to better understand the mechanics of coffee molecules. Additionally, this research includes graph theoretical properties of coffee chemical structures. The chemicals found in coffee, such as caffeine, diterpene or cafestol, kahweol, chlorogenic, caffeic, gallotannins, and ellagitannins, are especially examined in these publications.

Topological Insights into Nanostar Dendrimers by Computing the Augmented Zagreb Index.

BACKGROUND: The field of nanobiotechnology uses precise nanofabrication techniques to advance our understanding and control of biological systems. Due to their remarkable properties, dendrimers, which are hyperbranched macromolecular structures with distinct and well-defined architectures, have emerged as pivotal entities within this field. They are gaining increasing attention for their potential to catalyze a paradigm shift in medical therapeutics, biotechnological applications, and advanced material sciences. OBJECTIVE: This paper focuses on a novel analytical expression and determines the precise value of the augmented Zagreb index, a topological descriptor, for eight classes of nanostar dendrimers. METHODS: The Zagreb index is a topological invariant to predict molecular behaviour and reactivity. In this paper, we have explored its application in characterizing the branching of nanostar dendrimers through computational modelling and mathematical rigor. RESULTS: Our research has measured the augmented Zagreb index for nanostar dendrimers, which fall into eight distinct classes. The results better explain the relationship between the dendrimers' topology and chemical properties. This correlation has implications for their structural stability and reactivity, potentially leading to new applications. CONCLUSION: Developing the augmented Zagreb index for nanostar dendrimers is a significant breakthrough in nanobiotechnology. Based on the correlation between the calculated topological index and the corresponding molecular attributes, our analytical approach has opened up new possibilities for designing and synthesizing dendrimers tailored to specific functions in medical and material science applications. This precise topological quantification could significantly enhance the utility and functionalization of dendrimers in cutting-edge nanotechnological applications.

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.

Connection number topological aspect for backbone DNA networks.

The present study investigates the complex topological characteristics of DNA networks, with a specific emphasis on the innovative metric known as Connection Number (CN) as a key factor in determining network structure. The Connection Number, represented as CN(v) for a vertex v, measures the count of unique paths that link v to every other vertex in the network. By employing rigorous mathematical modeling and analysis techniques, we are able to reveal the profound implications of CN (complex networks) in characterizing the structural robustness and dynamics of information flow within DNA networks. The study of how the theory of graphs and chemicals interact is known as chemical graph theory. This paper, computing the hyper Zagreb connection index, augmented connection index, inverse sum connection index, harmonic connection index, symmetric division connection index, geometric arithmetic connection index, and atom bond connectivity connection index, of two significant types of backbone DNA and Barycentric subdivision of backbone DNA networks. Direct method computation is used to produce these Connection-based topological descriptors.

Some stable and closed-shell structures of anticancer drugs by graph theoretical parameters.

The eigenvalues are significant in mathematics, but they are also relevant in other domains like as chemistry, economics, and a variety of others. In terms of our research, eigenvalues are used in chemistry to represent not only the form of energy but also the various physicochemical aspects of a chemical substance. We must comprehend the connection between mathematics and chemistry. The antibonding level is related to positive eigenvalues, the bonding level is associated to negative eigenvalues, and the nonbonding level is linked to zero eigenvalues. In this work, we studied some anticancer drug structures in terms of nullity, matching number, eigenvalues of adjacency matrix, and characteristics polynomials. As a result, Carmustine, Caulibugulone-E, Aspidostomide-E anticancer drug structures are stable, closed-shell molecules since their nullity is equal to zero.

Synthesis, characterization, anti-mycobacterial activity and in silico study of new 2,5-disubstituted-1,3,4-oxadiazole derivatives.

A series of new 2,5-disubstituted-1,3,4-oxadiazole derivatives (5a-j and 6a-j) have been designed and synthesized in four-steps. Sixteen compounds among the twenty compounds are reported for the first time. The compounds were characterized and confirmed by the FTIR, 1D- and 2D-NMR and HRMS analyses, and were tested against Mycobacterium smegmatis and Mycobacterium tuberculosis H37Ra. Compound 5d was the most active against M. smegmatis with MIC value of 25 µM, and exhibited cidal activity with MBC of 68 µM, respectively. The time-kill assay showed the good killing rate at 77% with the combination of isoniazid (INH). In addition, checkboard assay confirmed the interaction of compound 5d was categorised as additive. Docking simulation has been performed to position 5d into the pantothenate synthetase active site with binding free energy value -8.6 kcal mol-1. It also occupied the same active site as that of standard native ligand with similar interactions, which clearly indicate their potential as pantothenate synthetase inhibitor.

Prevalence of hypertension and its risk factors among cotton textile workers in low- and middle-income countries: a systematic review.

OBJECTIVE: The objective of this study was to evaluate the prevalence of hypertension and its risk factors among adult cotton textile workers in low- and middle-income countries (LMICs). STUDY DESIGN: Systematic review. METHODS: A review of English articles was performed between January 1, 2000, and December 31, 2021, using the following databases: PubMed/MEDLINE, Scopus, Web of Science, and Cochrane Library. Studies that measure the prevalence and risk factors of hypertension among adult cotton textile workers in LMICs were included. Extraction of articles and quality assessment of included studies were performed independently by two authors using the Mixed Methods Appraisal Tool checklist. RESULTS: Of 2476 titles screened after duplication, 50 studies were shortlisted for full-text review, and a total of 10 studies were included. Of those 10 studies, seven were carried out in India, one in Indonesia, Iraq, and Iran. Using Stata version 6, the pooled prevalence of hypertension among the cotton textile workers was 18.0% (95% confidence interval: 11.0-25.0, random effect model: I2 = 97.12%). Classic risk factors, including age, family history of hypertension, alcohol consumption, body mass index, and high waist-to-hip ratio, were recounted, whereas peculiar to the settings, noise level, improper use of earplugs, duration of noise exposure, working duration, and working in weaving section were reported. CONCLUSION: The limited available evidence indicates a significant prevalence of hypertension among cotton workers in LMICs. In the wave of double burden of non-communicable diseases in developing countries, considering context-specific risk factors is critical in controlling hypertension by prioritizing organizational plans and policies to optimize workers' health. PROSPERO REGISTRATION NUMBER: CRD42020167175.

Partition dimension of COVID antiviral drug structures.

In November 2019, there was the first case of COVID-19 (Coronavirus) recorded, and up to 3$ ^{rd }$ of April 2020, 1,116,643 confirmed positive cases, and around 59,158 dying were recorded. Novel antiviral structures of the SARS-COV-2 virus is discussed in terms of the metric basis of their molecular graph. These structures are named arbidol, chloroquine, hydroxy-chloroquine, thalidomide, and theaflavin. Partition dimension or partition metric basis is a concept in which the whole vertex set of a structure is uniquely identified by developing proper subsets of the entire vertex set and named as partition resolving set. By this concept of vertex-metric resolvability of COVID-19 antiviral drug structures are uniquely identified and helps to study the structural properties of structure.

Synthesis, characterization, anti-mycobacterial activity and in silico study of new 2,5-disubstituted-1,3,4-oxadiazole derivatives

@#A series of new 2,5-disubstituted-1,3,4-oxadiazole derivatives (5a-j and 6a-j) have been designed and synthesized in four-steps. Sixteen compounds among the twenty compounds are reported for the first time. The compounds were characterized and confirmed by the FTIR, 1D- and 2D-NMR and HRMS analyses, and were tested against Mycobacterium smegmatis and Mycobacterium tuberculosis H37Ra. Compound 5d was the most active against M. smegmatis with MIC value of 25 µM, and exhibited cidal activity with MBC of 68 µM, respectively. The time-kill assay showed the good killing rate at 77% with the combination of isoniazid (INH). In addition, checkboard assay confirmed the interaction of compound 5d was categorised as additive. Docking simulation has been performed to position 5d into the pantothenate synthetase active site with binding free energy value –8.6 kcal mol-1. It also occupied the same active site as that of standard native ligand with similar interactions, which clearly indicate their potential as pantothenate synthetase inhibitor.

Phytochemical screening, cytotoxic and antimicrobial activities of Limonium socotranum and Peperomia blanda extracts.

Limonium socotranum and Peperomia blanda are used in ethnomedicine to treat several diseases, such as infection, cancer, and inflammation. P. blanda (family: Piperaceae) is from the genus Peperomia, and mostly found in Madagascar, Yemen, USA to South America, while L. socotranum (family: Plumbaginaceae) from the genus Limonium and this species is found only on Socotra Island, Yemen. These plants have attracted great interest in recent years because of their phytochemical contents. Consequently, the current study is aimed to investigate the phytochemical constituents, the cytotoxic and antimicrobial activities of L. socotranum (leaves and stem) and P. blanda extracts. Successive extraction had been performed which resulted in nine crude extracts. Phytochemical screening of the extracts was then conducted using qualitative chemical analysis. The antimicrobial activity of the plant extracts was determined using the well diffusion method against eleven selected pathogenic microbes and the minimum inhibitory concentrations (MIC) were measured. The cytotoxic activities of the plant extracts against MCF-7 and HepG2 cell lines were investigated using sulforhodamine B assay. It was noted that methanol leaves extract from L. socotranum exhibited higher antibacterial activity against Micrococcus luteus (MIC 15.6 µg/mL), Staphylococcus aureus (MIC 125 µg/mL) and Pseudomonas aeruginosa (MIC 125 µg/mL), than stem parts, while petroleum ether extract displayed stronger antifungal activity, with MIC of 125 µg/mL. On the other hand, petroleum ether extract of P. blanda was effective against Gram-positive bacteria and exhibited moderate antifungal activity. Petroleum ether extract of P. blanda displayed cytotoxic activity against MCF-7 cells, with an IC50 of 4.60 ± 0.02 µg/mL, while the methanol extracts showed higher activity against the HepG2 cell line, with an IC50 of 13.90 ± 0.14 µg/mL. Phytochemical findings confirmed the presence of flavonoids, alkaloids and terpenoids. The promising obtained results suggest the potential use of these plants in cancer and antimicrobial therapies.

Phytochemical screening, cytotoxic and antimicrobial activities of Limonium socotranum and Peperomia blanda extracts

@#Limonium socotranum and Peperomia blanda are used in ethnomedicine to treat several diseases, such as infection, cancer, and inflammation. P. blanda (family: Piperaceae) is from the genus Peperomia, and mostly found in Madagascar, Yemen, USA to South America, while L. socotranum (family: Plumbaginaceae) from the genus Limonium and this species is found only on Socotra Island, Yemen. These plants have attracted great interest in recent years because of their phytochemical contents. Consequently, the current study is aimed to investigate the phytochemical constituents, the cytotoxic and antimicrobial activities of L. socotranum (leaves and stem) and P. blanda extracts. Successive extraction had been performed which resulted in nine crude extracts. Phytochemical screening of the extracts was then conducted using qualitative chemical analysis. The antimicrobial activity of the plant extracts was determined using the well diffusion method against eleven selected pathogenic microbes and the minimum inhibitory concentrations (MIC) were measured. The cytotoxic activities of the plant extracts against MCF-7 and HepG2 cell lines were investigated using sulforhodamine B assay. It was noted that methanol leaves extract from L. socotranum exhibited higher antibacterial activity against Micrococcus luteus (MIC 15.6 μg/mL), Staphylococcus aureus (MIC 125 μg/mL) and Pseudomonas aeruginosa (MIC 125 μg/mL), than stem parts, while petroleum ether extract displayed stronger antifungal activity, with MIC of 125 μg/mL. On the other hand, petroleum ether extract of P. blanda was effective against Gram-positive bacteria and exhibited moderate antifungal activity. Petroleum ether extract of P. blanda displayed cytotoxic activity against MCF-7 cells, with an IC50 of 4.60 ± 0.02 μg/mL, while the methanol extracts showed higher activity against the HepG2 cell line, with an IC50 of 13.90 ± 0.14 μg/mL. Phytochemical findings confirmed the presence of flavonoids, alkaloids and terpenoids. The promising obtained results suggest the potential use of these plants in cancer and antimicrobial therapies.

Nanolayer-like-shaped MgFe2O4 synthesised via a simple hydrothermal method and its catalytic effect on the hydrogen storage properties of MgH2.

In this study, the effect of nanolayer-like-shaped MgFe2O4 that is synthesised via a simple hydrothermal method on the performance of MgH2 for hydrogen storage is studied. MgH2 + 10 wt% MgFe2O4 is prepared by using the ball milling method. The MgFe2O4-doped MgH2 sample started to release H2 at approximately 250 °C, 90 °C and 170 °C lower than the milled and pure MgH2 respectively. At 320 °C, the isothermal desorption kinetic study has shown that the doped sample has desorbed approximately 4.8 wt% H2 in 10 min while the milled MgH2 desorbed less than 1.0 wt% H2. For isothermal absorption kinetics, the doped sample can absorb approximately 5.5 wt% H2 in 10 min at 200 °C. Meanwhile, the undoped sample absorbs only 4.0 wt% H2 in the same condition. The activation energy of 10 wt% MgFe2O4-doped MgH2 composite is 99.9 kJ mol-1, which shows a reduction of 33.1 kJ mol-1 compared to the milled MgH2 (133.0 kJ mol-1). X-ray diffraction spectra display the formation of new species which are Fe and MgO after dehydrogenation, and these new species are believed to act as the real catalyst that plays a crucial role in improving the sorption performance of the MgFe2O4-doped MgH2 system by providing a synergetic catalytic effect.

Ethnobotany, chemical constituents and biological activities of the flowers of Hydnora abyssinica A.Br. (Hydnoraceae).

Hydnora abyssinica A.Br. (Hydnoraceae), a holoparasitic herb, is for the first time recorded for Abyan governorate of South Yemen. Flowers of this species were studied for their ethnobotanical, biological and chemical properties for the first time. In South Yemen, they are traditionally used as wild food and to cure stomach diseases, gastric ulcer and cancer. Phytochemical analysis of the extracts showed the presence of terpenes, tannins, phenols, and flavonoids. The volatile components of the air-dried powdered flowers were identified using a static headspace GC/MS analysis as acetic acid, ethyl acetate, sabinene, α-terpinene, (+)-D-limonene and γ-terpinene. These volatile compounds that characterize the odor and taste of the flowers were detected for the first time in a species of the family Hydnoraceae. The flowers were extracted by n-hexane, dichlormethane, ethyl acetate, ethanol, methanol and water. With exception of the water extract all extracts demonstrated activities against Gram-positive bacteria as well as remarkable radical scavenging activities in DPPH assay. Ethyl acetate, methanol and water extracts exhibited good antifungal activities. The cytotoxic activity of the extracts against FL cells, measured in neutral red assay, was only weak (IC50 > 500 µg/mL). The results justify the traditional use of the flowers of Hydnora abyssinica in South Yemen.

Comparison of risk stratification tools in predicting outcomes of patients with higher-risk myelodysplastic syndromes treated with azanucleosides.

Established prognostic tools in patients with myelodysplastic syndromes (MDS) were largely derived from untreated patient cohorts. Although azanucleosides are standard therapies for higher-risk (HR)-MDS, the relative prognostic performance of existing prognostic tools among patients with HR-MDS receiving azanucleoside therapy is unknown. In the MDS Clinical Research Consortium database, we compared the prognostic utility of the International Prognostic Scoring System (IPSS), revised IPSS (IPSS-R), MD Anderson Prognostic Scoring System (MDAPSS), World Health Organization-based Prognostic Scoring System (WPSS) and the French Prognostic Scoring System (FPSS) among 632 patients who presented with HR-MDS and were treated with azanucleosides as the first-line therapy. Median follow-up from diagnosis was 15.7 months. No prognostic tool predicted the probability of achieving an objective response. Nonetheless, all five tools were associated with overall survival (OS, P=0.025 for the IPSS, P=0.011 for WPSS and P<0.001 for the other three tools). The corrected Akaike Information Criteria, which were used to compare OS with the different prognostic scoring systems as covariates (lower is better) were 4138 (MDAPSS), 4156 (FPSS), 4196 (IPSS-R), 4186 (WPSS) and 4196 (IPSS). Patients in the highest-risk groups of the prognostic tools had a median OS from diagnosis of 11-16 months and should be considered for up-front transplantation or experimental approaches.

Household Animal and Human Medicine Use and Animal Husbandry Practices in Rural Bangladesh: Risk Factors for Emerging Zoonotic Disease and Antibiotic Resistance.

Animal antimicrobial use and husbandry practices increase risk of emerging zoonotic disease and antibiotic resistance. We surveyed 700 households to elicit information on human and animal medicine use and husbandry practices. Households that owned livestock (n = 265/459, 57.7%) reported using animal treatments 630 times during the previous 6 months; 57.6% obtained medicines, including antibiotics, from drug sellers. Government animal healthcare providers were rarely visited (9.7%), and respondents more often sought animal health care from pharmacies and village doctors (70.6% and 11.9%, respectively), citing the latter two as less costly and more successful based on past performance. Animal husbandry practices that could promote the transmission of microbes from animals to humans included the following: the proximity of chickens to humans (50.1% of households reported that the chickens slept in the bedroom); the shared use of natural bodies of water for human and animal bathing (78.3%); the use of livestock waste as fertilizer (60.9%); and gender roles that dictate that females are the primary caretakers of poultry and children (62.8%). In the absence of an effective animal healthcare system, villagers must depend on informal healthcare providers for treatment of their animals. Suboptimal use of antimicrobials coupled with unhygienic animal husbandry practices is an important risk factor for emerging zoonotic disease and resistant pathogens.