Schultz and Modified Schultz Polynomials of Edges Induce Chain and Ring for Hexagonal Graphs

Abdel-Aziz, Asmaa Mohamed; Mohammed, Haitham N.; Ali, Ahmed M.

doi:10.29020/nybg.ejpam.v16i3.4783

Cited by 2 publications

(1 citation statement)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In the realm of science, algebraic polynomials [19], such as the Omega polynomial [20,21], Padmakar-Ivan (PI) [22], Zhang-Zhang [23], matching [24][25][26], Tutte [27], Schultz [28], and notably Hosoya polynomials [29], serve as pivotal tools for deriving various topological indices. These polynomials, especially those based on distance, like the Wiener [30] and hyper-Wiener index [31], offer insights into molecular structures.…”

Section: Introductionmentioning

confidence: 99%

Advancing Computational Insights: Domination Topological Indices of Polysaccharides Using Special Polynomials and QSPR Analysis

Wazzan,

Ahmed

2023

Contemp. Math.

View full text Add to dashboard Cite

Topological indices play a pivotal role in deciphering the structural and physicochemical properties of complex molecular structures, especially polysaccharides like amylose and blue starch-iodine compounds. However, accurately determining these indices for such compounds, considering their diverse isomeric forms, has been a persistent challenge. While various methodologies have been proposed in the literature, many fall short in versatility, often failing to provide comprehensive correlations with physicochemical properties. Addressing this gap, our study introduces a pioneering approach using ϕR-polynomial and ϕγ-polynomial methodologies. This novel method not only encompasses both chair and boat isomeric forms but also integrates density functional theory (DFT) calculations utilizing the DFT/TPSSTPSS/cc-pVTZ basis set within the Gaussian 09 software. To validate our approach, we conducted a quantitative structure-property relationship (QSPR) analysis and juxtaposed our findings with renowned compounds like nicotine and aspirin. The results unveiled robust correlations between the topological indices and the intrinsic properties of the compounds, underscoring the efficacy and reliability of our methodology. This research not only augments our comprehension of polysaccharides but also illuminates potential applications spanning pharmaceuticals, materials science, and agriculture. Furthermore, the compelling correlations observed herald the potential for the innovative design of new polysaccharides with tailored properties.

show abstract

Section: Introductionmentioning

confidence: 99%

Advancing Computational Insights: Domination Topological Indices of Polysaccharides Using Special Polynomials and QSPR Analysis

Wazzan,

Ahmed

2023

Contemp. Math.

View full text Add to dashboard Cite

show abstract

Quantitative Structure‐Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices

Kuriachan,

Angamuthu

2024

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Chemical graph theory is an important field in mathematical chemistry that uses domination degree‐based indices to convert the chemical structure of molecules into numerical values. These indices help investigate physico‐chemical properties, pharmacokinetic properties, and biological activity in QSPR and QSAR studies. Among the most life‐threatening diseases, cancer remains a major global health concern. Various anticancer drugs like Tegafur, Floxuridine, etc., are employed to combat different cancer types. This paper designs a QSPR model to predict selected physico‐chemical and ADMET properties of these anticancer drugs using indices like the first, second, and modified first Zagreb domination topological index; forgotten, hyper, and modified forgotten domination topological index; and first, second, and modified first Zagreb ‐domination topological index; forgotten, hyper, and modified forgotten ‐domination topological index, via ‐ and ‐polynomials. The relationship analyzes for these properties with the domination degree‐based indices are conducted using the inverse cubic regression method. The results can correlate with other properties, aiding in constructing a disease‐based drug library.

show abstract

Schultz and Modified Schultz Polynomials of Edges Induce Chain and Ring for Hexagonal Graphs

Cited by 2 publications

References 10 publications

Advancing Computational Insights: Domination Topological Indices of Polysaccharides Using Special Polynomials and QSPR Analysis

Advancing Computational Insights: Domination Topological Indices of Polysaccharides Using Special Polynomials and QSPR Analysis

Quantitative Structure‐Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices

Contact Info

Product

Resources

About