Valency based novel quantitative structure property relationship (QSPR) approach for predicting physical properties of polycyclic chemical compounds.

In this study, we introduce a novel valency-based index, the neighborhood face index (NFI), designed to characterize the structural attributes of benzenoid hydrocarbons. To assess the practical applicability of NFI, we conducted a linear regression analysis utilizing numerous physiochemical properties associated with benzenoid hydrocarbons. Remarkably, the results revealed an extraordinary correlation exceeding 0.9991 between NFI and these properties, underscoring the robust predictive capability of the index. The NFI, identified as the best-performing descriptor, is subsequently investigated within certain infinite families of carbon nanotubes. This analysis demonstrates the index's exceptional predictive accuracy, suggesting its potential as a versatile tool for characterizing and predicting properties across diverse molecular structures, particularly in the context of carbon nanotubes.

QSPR/QSAR study of antiviral drugs modeled as multigraphs by using TI's and MLR method to treat COVID-19 disease.

The ongoing COVID-19 pandemic continues to pose significant challenges worldwide, despite widespread vaccination. Researchers are actively exploring antiviral treatments to assess their efficacy against emerging virus variants. The aim of the study is to employ M-polynomial, neighborhood M-polynomial approach and QSPR/QSAR analysis to evaluate specific antiviral drugs including Lopinavir, Ritonavir, Arbidol, Thalidomide, Chloroquine, Hydroxychloroquine, Theaflavin and Remdesivir. Utilizing degree-based and neighborhood degree sum-based topological indices on molecular multigraphs reveals insights into the physicochemical properties of these drugs, such as polar surface area, polarizability, surface tension, boiling point, enthalpy of vaporization, flash point, molar refraction and molar volume are crucial in predicting their efficacy against viruses. These properties influence the solubility, permeability, and bio availability of the drugs, which in turn affect their ability to interact with viral targets and inhibit viral replication. In QSPR analysis, molecular multigraphs yield notable correlation coefficients exceeding those from simple graphs: molar refraction (MR) (0.9860), polarizability (P) (0.9861), surface tension (ST) (0.6086), molar volume (MV) (0.9353) using degree-based indices, and flash point (FP) (0.9781), surface tension (ST) (0.7841) using neighborhood degree sum-based indices. QSAR models, constructed through multiple linear regressions (MLR) with a backward elimination approach at a significance level of 0.05, exhibit promising predictive capabilities highlighting the significance of the biological activity I C 50 (Half maximal inhibitory concentration). Notably, the alignment of predicted and observed values for Remdesivir's with obs p I C 50 = 6.01 ,pred p I C 50 = 6.01 ( p I C 50 represents the negative logarithm of I C 50 ) underscores the accuracy of multigraph-based QSAR analysis. The primary objective is to showcase the valuable contribution of multigraphs to QSPR and QSAR analyses, offering crucial insights into molecular structures and antiviral properties. The integration of physicochemical applications enhances our understanding of factors influencing antiviral drug efficacy, essential for combating emerging viral strains effectively.

Various distance between generalized Diophantine fuzzy sets using multiple criteria decision making and their real life applications.

This paper describes a generalized Diophantine fuzzy sets, which can be seen as a generalization of both Diophantine fuzzy sets and Pythagorean fuzzy sets. We define the basic properties of generalized Diophantine fuzzy set, as well as their relationships and distances. We compare Diophantine fuzzy sets with other Diophantine Pythagorean fuzzy sets to demonstrate their importance in the literature. We introduce new operators including necessity, possibility, accuracy function and score function. Furthermore, we discuss the new distance between normalized Euclidean distance and normalized Hamming distance. For a generalized Diophantine fuzzy relation, image and inverse image functions are defined. Numerous real-world applications can be found for the prevalent ideas of intuitionistic fuzzy sets, Pythagorean fuzzy sets, Diophantine fuzzy sets and q-rung orthopair fuzzy sets. Regretfully, these theories about the membership and non-membership grades have their own limits. We provide a new idea the generalized Diophantine fuzzy set that eliminates these limitations by including reference parameters. Compared to other kinds of fuzzy sets, there are more applications for generalized Diophantine fuzzy sets. We offer practical examples that show how different enhanced distances might be used in everyday situations. Additionally, to demonstrate the effectiveness of the suggested approach, flowchart based multi-criteria decision-making is provided and used to a numerical example. The outcomes are assessed for various parameter values. Furthermore, a comparative analysis developed to demonstrate the superiority of the suggested technique over current methodologies.

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.

On statistical evaluation of reverse degree based topological indices for iron telluride networks.

In the context of graph theory and chemical graph theory, this research conducts a detailed mathematical investigation of reverse topological indices as they relate to iron telluride networks, clarifying their complex interactions. Graph theory is a branch of abstract mathematics that carefully studies the connections and structural features of graphs made up of edges and vertices. These theoretical ideas are expanded upon in chemical graph theory, which models molecular architectures with atoms acting as vertices and chemical bonds as edges. By extending these concepts, this work investigates the reverse topological indices in the context of Iron Telluride networks and outlines their significant effects on chemical reactivity, molecular topology and statistical modeling. By navigating intricate mathematical formalisms and algorithmic approaches, the analysis provides profound insights into the reactivity patterns and structural dynamics of Iron Telluride compounds, enhancing our knowledge of solid-state chemistry and materials science.