Review and Assessment of Material, Method, and Predictive Modeling for Fiber-Reinforced Polymer (FRP) Partially Confined Concrete Columns.

The repairing and strengthening of concrete structures using external and internal partial confinements are inevitable in the construction industry due to the new standards and rapid developments. The conventional materials and methods of confinement are unable to meet modern safety and functional standards. The fiber-reinforced polymer (FRP) enhances the strength and ductility of deteriorating and new concrete columns by reducing lateral confinement pressure and resistance against seismic shocks. The precise methods of partial confinement are inevitable for effective FRP-concrete bonding, durability, and cost-effectiveness under different loading conditions and to cope with external environmental factors. Predictive modeling and simulation techniques are pivotal for the optimization of confinement materials and methods by investigating the FRP-concrete novel confinement configurations, stress-strain responses, and failure modes. The novel materials and methods for concrete columns' partial confinement lack high compressive strength, ductility, chemical attack resistivity, and different fiber orientation impacts. This review provides an overview of recent confinement materials, novel methods, and advanced modeling and simulation techniques with a critical analysis of the research gaps for partial FRP confinement of concrete columns. The current challenges and future prospects are also presented.

Bacteria associated with Comamonadaceae are key arsenite oxidizer associated with Pteris vittata root.

Pteris vittata (P. vittata), an arsenic (As) hyperaccumulator commonly used in the phytoremediation of As-contaminated soils, contains root-associated bacteria (RAB) including those that colonize the root rhizosphere and endosphere, which can adapt to As contamination and improve plant health. As(III)-oxidizing RAB can convert the more toxic arsenite (As(III)) to less toxic arsenate (As(V)) under As-rich conditions, which may promote plant survial. Previous studies have shown that microbial As(III) oxidation occurs in the rhizospheres and endospheres of P. vittata. However, knowledge of RAB of P. vittata responsible for As(III) oxidation remained limited. In this study, members of the Comamonadaceae family were identified as putative As(III) oxidizers, and the core microbiome associated with P. vittata roots using DNA-stable isotope probing (SIP), amplicon sequencing and metagenomic analysis. Metagenomic binning revealed that metagenome assembled genomes (MAGs) associated with Comamonadaceae contained several functional genes related to carbon fixation, arsenic resistance, plant growth promotion and bacterial colonization. As(III) oxidation and plant growth promotion may be key features of RAB in promoting P. vittata growth. These results extend the current knowledge of the diversity of As(III)-oxidizing RAB and provide new insights into improving the efficiency of arsenic phytoremediation.

Biological role and regulation of circular RNA as an emerging biomarker and potential therapeutic target for cancer.

Circular RNAs (circRNAs) are a unique family of endogenous RNAs devoid of 3' poly-A tails and 5' end caps. These single-stranded circRNAs, found in the cytoplasm, are synthesized via back-splicing mechanisms, merging introns, exons, or both, resulting in covalently closed circular loops. They are profusely expressed across the eukaryotic transcriptome and offer heightened stability against exonuclease RNase R compared to linear RNA counterparts. This review endeavors to provide a comprehensive overview of circRNAs' characteristics, biogenesis, and mechanisms of action. Furthermore, aimed to shed light on the potential of circRNAs as significant biomarkers in various cancer types. It has been performed an exhaustive literature review, drawing on recent studies and findings related to circRNA characteristics, synthesis, function, evaluation techniques, and their associations with oncogenesis. CircRNAs are intricately associated with tumor progression and development. Their multifaceted roles encompass gene regulation through the sponging of proteins and microRNAs, controlling transcription and splicing, interacting with RNA binding proteins (RBPs), and facilitating gene translation. Due to these varied roles, circRNAs have become a focal point in tumor pathology investigations, given their promising potential as both biomarkers and therapeutic agents. CircRNAs, due to their unique biogenesis and multifunctionality, hold immense promise in the realm of oncology. Their stability, widespread expression, and intricate involvement in gene regulation underscore their prospective utility as reliable biomarkers and therapeutic targets in cancer. As our understanding of circRNAs deepens, advanced techniques for their detection, evaluation, and manipulation will likely emerge. These advancements might catalyze the translation of circRNA-based diagnostics and therapeutics into clinical practice, potentially revolutionizing cancer care and prognosis.

QSPR analysis of distance-based structural indices for drug compounds in tuberculosis treatment.

Tuberculosis (TB) is one of the most contagious diseases that has a greater mortality rate than HIV/AIDS and the cases of TB are feared to rise as a repercussion of the COVID-19 pandemic. The pharmaceutical industry is constantly looking for ways to improve drug design processes in order to combat the growth of infections and cure newly identified syndromes or genetically based dysfunctions with the help of QSPR models. QSPR models are mathematical tools that establish relationships between a molecular structure and its physicochemical attributes using structural properties. Topological indices are such properties that are generated from the molecular graph without any empirically derived measurements. This work focuses on developing a QSPR model using distance-based topological indices for anti-tuberculosis medications and their diverse physicochemical features.

Exploring the diversity of CFTR gene mutations in cystic fibrosis individuals of South Asia.

OBJECTIVE: Cystic fibrosis (CF) is an autosomal recessive disorder caused by mutations in the CFTR gene. This study aimed to identify the spectrum of CFTR variants reported in individuals with CF from South Asia (ISA). DATA SOURCES AND STUDY SELECTION: We conducted a PubMed search for CFTR variants reported in ISA. Full text of original articles and case reports was read to compile data on reported variants. To gather additional data, we independently cross-referenced each variant with the CFTR Mutation Database and ClinVar. RESULTS: Our investigation identified a total of 92 CFTR variants reported across 30 articles. The most frequently tested, and reported variant was ΔF508 with a global frequency of 69.74%. Notably, we found 14 pathogenic CFTR mutations shared among ISA, originating from more than one South Asian country: ΔF508, 1525-1 G > A, G542X, S549N, R117H, S549R, R709X, V456A, Y569D, L1077P, 1161delC, 1898 + 1 G > T, G551D, and 2184insA. CONCLUSION: In summary, the higher prevalence of consanguinity and the limited availability of CF diagnostic resources in South Asia considerably contribute to the prevalence of genetic disorders like CF. The spectrum of CFTR mutations exhibits noticeable variations within South Asian and other populations. The inclusion of current study-enlisted CFTR gene variants is highly recommended for CF disease genetic testing in South Asia which may aid in achieving a precise diagnosis, enhancing disease management, and discovering drugs for currently untreatable genetic variants. It is also imperative to conduct a comprehensive study in this region, especially in previously unexplored countries such as Nepal, Bhutan, Maldives, and Bangladesh.

A paradigmatic approach to the molecular descriptor computation for some antiviral drugs.

In theoretical chemistry, topological indices are commonly employed to model the physico-chemical properties of chemical compounds. Mathematicians frequently use Zagreb indices to calculate a chemical compound's strain energy, melting point, boiling temperature, distortion, and stability. The current global pandemic caused by the new SARS-CoV-2, also known as COVID-19, is a significant public health concern. Various therapy modalities are advised. The issue has become worse since there hasn't been enough counseling. Researchers are looking at compounds that might be used as SARS and MERS therapies based on earlier studies. In several quantitative structure-property-activity relationships (QSPR and QSAR) studies, a variety of physiochemical properties are successfully represented by topological indices, a sort of molecular descriptor that just specifies numerical values connected to a substance's molecular structure. This study investigates several irregularity-based topological indices for various antiviral medicines, depending on the degree of irregularity. In order to evaluate the effectiveness of the generated topological indices, a QSPR was also carried out using the indicated pharmaceuticals, the various topological indices, and the various physiochemical features of these antiviral medicines. The acquired results show a substantial association between the topological indices being studied by the curve-fitting approach and the physiochemical properties of possible antiviral medicines.

Interleukins-6 -174G/C (rs1800795) and -572C/G (rs1800796) polymorphisms and prostate cancer risk.

Prostate cancer (PCa) is an aggressive cancer influenced by a complex interplay of genetic and environmental factors. Amongst these risk factors, the impact of Interleukin6 (IL6) gene polymorphisms in PCa risk has received a lot of attention. IL-6 is a cytokine that has been implicated in the pathogenesis of several malignancies, including PCa. Two IL-6 gene polymorphisms, - 174 G/C (rs1800795) and - 572 C/G (rs1800796), have received intellectual attention due to their potential role as modulators of prostate cancer risk. The main objective of this research was to comprehensively explore the potential associations between IL-6 rs1800795 and rs1800796 polymorphisms, and their impact on the occurrence of PCa. A case-control study was carried out with a well-defined cohort comprising 110 PCa cases and 110 controls (total n = 220). The genotyping of rs1800795 and rs1800796 was carefully performed using the highly sensitive and accurate Polymerase Chain Reaction-High Resolution Melting Curve (PCR-HRM) technique. The assessment of genetic associations was evaluated using various R packages, such as Haplo-Stats, SNP stat, pheatmap, and LD heatmap. The present study applied odds ratio (OR) analysis to reveal significant evidence of strong associations between the genotypes of rs1800795 and rs1800796 and the susceptibility to PCa. The findings of this study underscore the noteworthy impact of genetic variations in the IL-6 gene on the development of prostate cancer. Specifically, the C/G and G/G genotypes of rs1800795 demonstrated increased PCa risk, with odds ratios (OR) of 1.650 (95% CI = 1.068-2.549, p = 0.032) and 2.475 (95% CI = 1.215-5.043, p < 0.001), respectively. Similarly, the G/C genotype of rs1800796 exhibited an OR of 2.374 (95% CI = 1.363-4.130, p = 0.012) for elevated prostate cancer risk, while the C/C genotype had an OR of 1.81 (95% CI = 1.02-3.22, p = 0.7). Furthermore, our haplotype analysis have revealed an association between haplotype 4 (C-G) and increased risk of PCa (OR = 1.69, 95% CI = 1.05-2.73, p = 0.032). In conclusion, this case-control analysis presents compelling evidence for a significant association between IL-6 variants (rs1800795 and rs1800796) and increased susceptibility to prostate cancer.

Computational Analysis of Some More Rectangular Tessellations of Kekulenes and Their Molecular Characterizations.

Cycloarene molecules are benzene-ring-based polycyclic aromatic hydrocarbons that have been fused in a circular manner and are surrounded by carbon-hydrogen bonds that point inward. Due to their magnetic, geometric, and electronic characteristics and superaromaticity, these polycyclic aromatics have received attention in a number of studies. The kekulene molecule is a cyclically organized benzene ring in the shape of a doughnut and is the very first example of such a conjugated macrocyclic compound. Due to its structural characteristics and molecular characterizations, it serves as a great model for theoretical research involving the investigation of π electron conjugation circuits. Therefore, in order to unravel their novel electrical and molecular characteristics and foresee potential applications, the characterization of such components is crucial. In our current research, we describe two unique series of enormous polycyclic molecules made from the extensively studied base kekulene molecule, utilizing the essential graph-theoretical tools to identify their structural characterization via topological quantities. Rectangular kekulene Type-I and rectangular kekulene Type-II structures were obtained from base kekulene molecules arranged in a rectangular fashion. We also employ two subcases for each Type and, for all of these, we derived ten topological indices. We can investigate the physiochemical characteristics of rectangular kekulenes using these topological indices.

Entropy structural characterization of zeolites BCT and DFT with bond-wise scaled comparison.

Entropy of a connected network is a quantitative measure from information theory that has triggered a plethora of research domains in molecular chemistry, biological sciences and computer programming due to its inherent capacity to explore the structural characteristics of complex molecular frameworks that have low structural symmetry as well as high diversity. The analysis of the structural order is greatly simplified through the topological indices based graph entropy metrics, which are then utilized to predict the structural features of molecular frameworks. This predictability has not only revolutionized the study of zeolitic frameworks but has also given rise to new generations of frameworks. We make a comparative study of two versatile framework topologies namely zeolites BCT and DFT, which have been widely utilized to create a new generation of frameworks known as metal organic frameworks. We discuss bond-additive topological indices and compute entropy measure descriptors for zeolites BCT and DFT using degree and degree-sum parameters. In addition, we perform bond-wise scaled comparative analysis between BCT and DFT which shows that zeolite BCT has greater entropy values compared to zeolite DFT.

An empirical method for geometric calibration of a photon counting detector-based cone beam CT system.

BACKGROUND: Geometric calibration is essential in developing a reliable computed tomography (CT) system. It involves estimating the geometry under which the angular projections are acquired. Geometric calibration of cone beam CTs employing small area detectors, such as currently available photon counting detectors (PCDs), is challenging when using traditional-based methods due to detectors' limited areas. OBJECTIVE: This study presented an empirical method for the geometric calibration of small area PCD-based cone beam CT systems. METHODS: Unlike the traditional methods, we developed an iterative optimization procedure to determine geometric parameters using the reconstructed images of small metal ball bearings (BBs) embedded in a custom-built phantom. An objective function incorporating the sphericities and symmetries of the embedded BBs was defined to assess performance of the reconstruction algorithm with the given initial estimated set of geometric parameters. The optimal parameter values were those which minimized the objective function. The TIGRE toolbox was employed for fast tomographic reconstruction. To evaluate the proposed method, computer simulations were carried out using various numbers of spheres placed in various locations. Furthermore, efficacy of the method was experimentally assessed using a custom-made benchtop PCD-based cone beam CT. RESULTS: Computer simulations validated the accuracy and reproducibility of the proposed method. The precise estimation of the geometric parameters of the benchtop revealed high-quality imaging in CT reconstruction of a breast phantom. Within the phantom, the cylindrical holes, fibers, and speck groups were imaged in high fidelity. The CNR analysis further revealed the quantitative improvements of the reconstruction performed with the estimated parameters using the proposed method. CONCLUSION: Apart from the computational cost, we concluded that the method was easy to implement and robust.

A novel perspective for M-polynomials to compute molecular descriptors of borophene nanosheet.

Nanomaterials feature exceptional, one-of-a-kind qualities that might be used in electronics, medicine, and other industries. Two-dimensional nanomaterials called borophene have a variety of intriguing characteristics, which helped them to leave an indelible impression in the fields of chemistry, material science, nanotechnology, and condensed matter physics. The concept of modelling the structure of a molecule or chemical network to a chemical graph and then quantitatively analysing them with the aid of topological descriptors was a major advance in the fields of mathematics and chemistry, with a wide range of applications. M-polynomial approach is a very versatile and quick method for computing the degree-based descriptors of chemical graphs or networks. The degree-based descriptors of the [Formula: see text]-Borophene nanosheet are established in this study utilising the M-polynomial technique. A program code that enables to generate the M-polynomial of any chemical structure was developed in Java platform and the same is displayed. At the conclusion, the numerical and graphical comparison based on the identified analytic expressions is also provided. Additionally, the QSPR analysis was also carried out and the outcoms are presented therein.

Computation of Entropy Measures for Metal-Organic Frameworks.

Entropy is a thermodynamic function used in chemistry to determine the disorder and irregularities of molecules in a specific system or process. It does this by calculating the possible configurations for each molecule. It is applicable to numerous issues in biology, inorganic and organic chemistry, and other relevant fields. Metal-organic frameworks (MOFs) are a family of molecules that have piqued the curiosity of scientists in recent years. They are extensively researched due to their prospective applications and the increasing amount of information about them. Scientists are constantly discovering novel MOFs, which results in an increasing number of representations every year. Furthermore, new applications for MOFs continue to arise, illustrating the materials' adaptability. This article investigates the characterisation of the metal-organic framework of iron(III) tetra-p-tolyl porphyrin (FeTPyP) and CoBHT (CO) lattice. By constructing these structures with degree-based indices such as the K-Banhatti, redefined Zagreb, and the atom-bond sum connectivity indices, we also employ the information function to compute entropies.

Fundamental Aspects of Skin Cancer Drugs via Degree-Based Chemical Bonding Topological Descriptors.

Due to significant advancements being made in the field of drug design, the use of topological descriptors remains the primary approach. When combined with QSPR models, descriptors illustrate a molecule's chemical properties numerically. Numbers relating to chemical composition topological indices are structures that link chemical composition to physical characteristics. This research concentrates on the analysis of curvilinear regression models and degree-based topological descriptors for thirteen skin cancer drugs. The physicochemical characteristics of the skin cancer drugs are examined while regression models are built for computed index values. An analysis is performed for several significant results based on the acquired data.

Comparative Study of Molecular Descriptors of Pent-Heptagonal Nanostructures Using Neighborhood M-Polynomial Approach.

In this article, a novel technique to evaluate and compare the neighborhood degree molecular descriptors of two variations of the carbon nanosheet C5C7(a,b) is presented. The conjugated molecules follow the graph spectral theory, in terms of bonding, non-bonding and antibonding Ruckel molecular orbitals. They are demonstrated to be immediately determinable from their topological characteristics. The effort of chemical and pharmaceutical researchers is significantly increased by the need to conduct numerous chemical experiments to ascertain the chemical characteristics of such a wide variety of novel chemicals. In order to generate novel cellular imaging techniques and to accomplish the regulation of certain cellular mechanisms, scientists have utilized the attributes of nanosheets such as their flexibility and simplicity of modification, out of which carbon nanosheets stand out for their remarkable strength, chemical stability, and electrical conductivity. With efficient tools like polynomials and functions that can forecast compound features, mathematical chemistry has a lot to offer. One such approach is the M-polynomial, a fundamental polynomial that can generate a significant number of degree-based topological indices. Among them, the neighborhood M-polynomial is useful in retrieving neighborhood degree sum-based topological indices that can help in carrying out physical, chemical, and biological experiments. This paper formulates the unique M-polynomial approach which is used to derive and compare a variety of neighborhood degree-based molecular descriptors and the corresponding entropy measures of two variations of pent-heptagonal carbon nanosheets. Furthermore, a regression analysis on these descriptors has also been carried out which can further help in the prediction of various properties of the molecule.

Identification of RdRp inhibitors against SARS-CoV-2 through E-pharmacophore-based virtual screening, molecular docking and MD simulations approaches.

The outbreak of novel Coronavirus, an enduring pandemic declared by WHO, has consequences to an alarming ongoing public health menace which has already claimed several million human lives. In addition to numerous vaccinations and medications for mild to moderate COVID-19 infection, lack of promising medication or therapeutic pharmaceuticals remains a serious concern to counter the ongoing coronavirus infections and to hinder its dreadful spread. Global health emergencies have called for urgency for potential drug discovery and time is the biggest constraint apart from the financial and human resources required for the high throughput drug screening. However, computational screening or in-silico approaches appeared to be an effective and faster approach to discover potential molecules without sacrificing the model animals. Accumulated shreds of evidence on computational studies against viral diseases have revealed significance of in-silico drug discovery approaches especially in the time of urgency. The central role of RdRp in SARS-CoV-2 replication makes it promising drug target to curtain on going infection and its spread. The present study aimed to employ E-pharmacophore-based virtual screening to reveal potent inhibitors of RdRp as potential leads to block the viral replication. An energy-optimised pharmacophore model was generated to screen the Enamine REAL DataBase (RDB). Then, ADME/T profiles were determined to validate the pharmacokinetics and pharmacodynamics properties of the hit compounds. Moreover, High Throughput Virtual Screening (HTVS) and molecular docking (SP & XP) were employed to screen the top hits from pharmacophore-based virtual screening and ADME/T screen. The binding free energies of the top hits were calculated by conducting MM-GBSA analysis followed by MD simulations to determine the stability of molecular interactions between top hits and RdRp protein. These virtual investigations revealed six compounds having binding free energies of -57.498, -45.776, -46.248, -35.67, -25.15 and -24.90 kcal/mol respectively as calculated by the MM-GBSA method. The MD simulation studies confirmed the stability of protein ligand complexes, hence, indicating as potent RdRp inhibitors and are promising candidate drugs to be further validated and translated into clinics in future.

Entropy Related to K-Banhatti Indices via Valency Based on the Presence of C6H6 in Various Molecules.

Entropy is a measure of a system's molecular disorder or unpredictability since work is produced by organized molecular motion. Shannon's entropy metric is applied to represent a random graph's variability. Entropy is a thermodynamic function in physics that, based on the variety of possible configurations for molecules to take, describes the randomness and disorder of molecules in a given system or process. Numerous issues in the fields of mathematics, biology, chemical graph theory, organic and inorganic chemistry, and other disciplines are resolved using distance-based entropy. These applications cover quantifying molecules' chemical and electrical structures, signal processing, structural investigations on crystals, and molecular ensembles. In this paper, we look at K-Banhatti entropies using K-Banhatti indices for C6H6 embedded in different chemical networks. Our goal is to investigate the valency-based molecular invariants and K-Banhatti entropies for three chemical networks: the circumnaphthalene (CNBn), the honeycomb (HBn), and the pyrene (PYn). In order to reach conclusions, we apply the method of atom-bond partitioning based on valences, which is an application of spectral graph theory. We obtain the precise values of the first K-Banhatti entropy, the second K-Banhatti entropy, the first hyper K-Banhatti entropy, and the second hyper K-Banhatti entropy for the three chemical networks in the main results and conclusion.

Identification of NS2B-NS3 Protease Inhibitors for Therapeutic Application in ZIKV Infection: A Pharmacophore-Based High-Throughput Virtual Screening and MD Simulations Approaches.

Zika virus (ZIKV) pandemic and its implication in congenital malformations and severe neurological disorders had created serious threats to global health. ZIKV is a mosquito-borne flavivirus which spread rapidly and infect a large number of people in a shorter time-span. Due to the lack of effective therapeutics, this had become paramount urgency to discover effective drug molecules to encounter the viral infection. Various anti-ZIKV drug discovery efforts during the past several years had been unsuccessful to develop an effective cure. The NS2B-NS3 protein was reported as an attractive therapeutic target for inhibiting viral proliferation, due to its central role in viral replication and maturation of non-structural viral proteins. Therefore, the current in silico drug exploration aimed to identify the novel inhibitors of Zika NS2B-NS3 protease by implementing an e-pharmacophore-based high-throughput virtual screening. A 3D e-pharmacophore model was generated based on the five-featured (ADPRR) pharmacophore hypothesis. Subsequently, the predicted model is further subjected to the high-throughput virtual screening to reveal top hit molecules from the various small molecule databases. Initial hits were examined in terms of binding free energies and ADME properties to identify the candidate hit exhibiting a favourable pharmacokinetic profile. Eventually, molecular dynamic (MD) simulations studies were conducted to evaluate the binding stability of the hit molecule inside the receptor cavity. The findings of the in silico analysis manifested affirmative evidence for three hit molecules with -64.28, -55.15 and -50.16 kcal/mol binding free energies, as potent inhibitors of Zika NS2B-NS3 protease. Hence, these molecules holds the promising potential to serve as a prospective candidates to design effective drugs against ZIKV and related viral infections.

Single Nucleotide Polymorphisms Of Transforming Growth Factor-Β1 Gene As Potential Asthma Susceptible Variants In Punjabi Population Of Pakistan.

Background: Candidate gene approach based on case-control model is a valuable strategy to determined disease related genetic variants. Two single nucleotide polymorphisms rs1800469 and rs2241715 in TGF ß1gene have been reported to affect the asthmatic status in different populations. The main focus of this research was to find any relationship between these SNPs and asthma in Pakistani population. Methods: Using case-control model, a total of 108 individuals including 52 asthma patients and 56 healthy controls were screened to find asthma susceptibility of variants rs1800469 and rs2241715. These SNPs were genotyped using SNaPshot minisequencing assay followed by capillary electrophoresis using ABI 3130xl genetic analyzer platform. The statistical analysis of genetic data was performed by using SPSS 21, SHEsis online platform and SNPStats online web software. Results: No association with asthma was seen in allelic model for both SNPs but genotypes analyzed under codominant, dominant, over dominant and recessive models of inheritance revealed that SNP rs2241715 is strongly associated with asthma under genotypic model. Conclusion: rs2241715 was found to be a genetic risk factor for asthma in Pakistani population.

Connecting SiO4 in Silicate and Silicate Chain Networks to Compute Kulli Temperature Indices.

A topological index is a numerical parameter that is derived mathematically from a graph structure. In chemical graph theory, these indices are used to quantify the chemical properties of chemical compounds. We compute the first and second temperature, hyper temperature indices, the sum connectivity temperature index, the product connectivity temperature index, the reciprocal product connectivity temperature index and the F temperature index of a molecular graph silicate network and silicate chain network. Furthermore, a QSPR study of the key topological indices is provided, and it is demonstrated that these topological indices are substantially linked with the physicochemical features of COVID-19 medicines. This theoretical method to find the temperature indices may help chemists and others in the pharmaceutical industry forecast the properties of silicate networks and silicate chain networks before trying.