Harmonic–Arithmetic Index: Trees with Maximum Degrees and Comparative Analysis of Antidrugs

Symmetry, Journal Year: 2025, Volume and Issue: 17(2), P. 167 - 167

Published: Jan. 23, 2025

Chemical graph theory connects the analysis of molecular structures with mathematical theory, allowing for prediction chemical and physical properties through use topological indices. Among these, recently introduced Harmonic–Arithmetic (HA) index, proposed by Abeer M. Albalahi et al. in 2023, offers a novel method to quantify structures. It is defined as HA(G)=∑μω∈E(G)4dG(μ)dG(ω)(dG(μ)+dG(ω))2, where dG(μ) dG(ω) are degrees nodes μ ω G. In this paper, HA index examines bounds tree T order n, maximum degree ∆. The application extends QSPR/QSAR analyses, indices play crucial role predicting relationship between physicochemical properties, such Parkinson’s, disease-related antibiotics calculating their analyzing them using QSPR models. Comparative analyses were performed linear regression models curvilinear-approach quadratic cubic identify minimal RMSE enhance predictive accuracy properties. results demonstrate that effectively characterization, offering reliable predictions, dependable graphs, meaningful insights into These findings highlight index’s potential versatile innovative tool advancing its applications real-world problems chemistry.

Language: Английский

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QSPR analysis of amino acids for the family of Gourava indices

PLoS ONE, Journal Year: 2025, Volume and Issue: 20(4), P. e0319029 - e0319029

Published: April 29, 2025

Amino acids are chemical molecules that act as the building blocks of proteins and perform critical functions in biological processes. Their two main functional groups, an amino group (-NH 2 ) a carboxyl (-COOH) well changeable side chain (R group) controls unique characteristics each acid what define them. Because they can serve for variety macromolecules support activities ways, have wide range uses biology, medicine, industry nutrition. Quantitative Structure-Activity/Property Relationships employ graph invariants to model physicochemical properties substances. Topological indices reliable computationally efficient technique express molecular structures properties, making them indispensable theoretical applied chemistry. Gourava valuable mathematical tools provide deeper insights into topology structure networks graphs, resulting improved decision-making efficiency research applications. In this article, Gourva, hyper Gourava, alpha gamma presented calculated. Curvilinear multilinear regression models predicting analyzed.

Language: Английский

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Topological information entropy and spectral energy analysis in aminal-linked covalent organic frameworks

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: June 5, 2025

The development of novel topologies in covalent organic frameworks (COFs) enhances reticular chemistry and materials science, offering a systematic approach to constructing COFs uncovering intricate relationships between their structures properties. inclusion aminal derived linkages enables with greater structural diversity exceptional functionalities. This study examines the graph-structural properties aminal-linked using entropy information hybrid topological descriptors, determining complexity. Additionally, we employ these descriptors as basis for robust statistical regression models, facilitating generation graph energies analysis HOMO-LUMO gaps.

Language: Английский

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On analysis of silicon dioxide based on topological indices and entropy measure via regression model

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Sept. 28, 2024

The construction sector accounts for around 95% of the commercial usage silicon dioxide (sand), example, in making concrete. There are several uses quartz, however order to get a purer material, chemical processing is needed. Graph theory proved be very beneficial other research, especially applied sciences. In particular, graph has greatly influenced field chemistry. To do this, transformation needed produce with vertices representing atoms compound and edges indicating bonds between atoms. This then represents network or structure. graph, vertex's valency (or degree) determined by number that incident it. entropy probability quantifies system's level uncertainty. this article, we compute Zagreb-type indices measure. evaluate relevance each kind, article builds edge degree-based entropies link establish how adjust them. We also create logarithmic regression model entropy.

Language: Английский

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Drug Evaluation Based on Multiple Criteria for Dry Eye Disease: A Qspr-Enhanced Vikor and Topsis Approach Utilizing Degree-Based Topological Indices

Published: Jan. 1, 2024

Language: Английский

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