Topological indices and QSPR analysis of some chemical structures applied for the treatment of heart patients

Hasani, Mehri; Ghods, Masoud

doi:10.1002/qua.27234

Cited by 13 publications

(3 citation statements)

References 37 publications

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“…They suggested that an index would be meaningful if it could accurately describe at least one property. For some recent works on this concept, readers are referred to [28–43]. Initially, octane isomers are used as a reference dataset for such investigation.…”

Section: Chemical Relevancementioning

confidence: 99%

The minimal chemical tree for the difference between geometric–arithmetic and Randić indices

Mondal,

Das,

Huh

2024

Int J of Quantum Chemistry

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Topological indices are numerical parameters derived from the structural information of chemical compounds. By providing a quantitative description of molecular structures, topological indices enable researchers to predict various properties and behaviors of molecules. The Randić index () and the geometric–arithmetic index () are widely recognized topological indices. It is observed that, for any given graph . We aim to investigate the gap between and for chemical tree. The complete characterization of minimal chemical tree for is carried out here. This article offers an interesting finding that, whereas and provide same minimal chemical trees, yields minimal tree structures that are totally different from and . Moreover is observed to correlate well with physico‐chemical properties of octanes.

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Section: Chemical Relevancementioning

confidence: 99%

The minimal chemical tree for the difference between geometric–arithmetic and Randić indices

Mondal,

Das,

Huh

2024

Int J of Quantum Chemistry

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“…Hasani et al [10] investigated the effectiveness of various beta‐blocker drugs used for heart disease using the QSPR model between the topological indices and the physico‐chemical properties of drugs. Arockiaraj et al [11] developed a QSPR model using distance‐based topological indices for anti‐tuberculosis medications and studied their diverse physicochemical features.…”

Section: Introductionmentioning

confidence: 99%

QSPR analysis of anti‐asthmatic drugs using some new distance‐based topological indices: A comparative study

Balasubramaniyan,

Chidambaram,

Ravi

et al. 2024

Int J of Quantum Chemistry

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Asthma is a widespread disease that has affected more than 300 million people worldwide. There is no efficient or preventive treatment for this disease yet. Drug scientists are striving hard to discover a variety of medicines that can treat asthma effectively. Quantitative structure‐property relationship (QSPR) analysis of drugs used in the treatment of a specific disease through topological descriptors is one of the best techniques adopted by drug scientists to cut down unnecessary laboratory expenses. In this article, we have done a QSPR analysis to identify the best predictor for the six properties namely, boiling point, enthalpy, flash point, log P, molar volume, and molar refractivity of 19 different anti‐asthmatic drugs using a set of 16 distance‐based topological indices. Also, we compare our results with QSPR analysis done by using certain degree‐based indices for the chosen drugs and obtain new directions.

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“…QSPR modeling employs graph theory to predict a drug's properties based on its molecular structure. Researchers develop QSPR models using statistical and mathematical methods to quantify the relationship between the molecular structure and the properties of interest [2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

Investigating the properties of octane isomers by novel neighborhood product degree-based topological indices

Rasheed,

Mahboob,

Hanif

2024

Front. Phys.

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A topological index is a real number calculated from the structure of a chemical compound to describe its topology. The use of molecular descriptors has been increasing in recent years, helping to determine the physicochemical and biological properties of drugs. The main purpose of this article is to investigate the properties of the octane isomers using the theoretical method. To study the structures of octane isomers, we have introduced a new approach called “neighborhood product degree” to calculate all the classical degree-based topological indices. The np-degree approach is applied to approximate eight properties of octane isomers, such as the acentric factor, density, refractive index, critical volume, molar volume, radius of curvature, critical pressure, and LogP. The np-degree-based topological indices are the estimated values of the properties of octane structures, so the linear and quadratic regression models and correlation coefficients are applied to check the validity of the estimated results. The quantitative structure property relation are obtained by using the linear, quadratic, exponential, logarithmic and sinusoidal regression methods with the help of SPSS. Two models are applied to all the compuations and three regression models are applied to the np-degree Randic index. The computation showed that quadratic regression model is suitable for study octane isomers and np-degree based graph invariants. If the values of the correlation coefficient r ⩾ 0.7, p-values ⩽ 0.05, and F-values ⩾ 2.5, then the results are significant. The results of np-degree-based topological indices satisfy all the criteria for being significant, so these newly introduced indices are valid to study octane isomers. The information determined in this article is beneficial for chemists and pharmacists.

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Topological indices and QSPR analysis of some chemical structures applied for the treatment of heart patients

Cited by 13 publications

References 37 publications

The minimal chemical tree for the difference between geometric–arithmetic and Randić indices

The minimal chemical tree for the difference between geometric–arithmetic and Randić indices

QSPR analysis of anti‐asthmatic drugs using some new distance‐based topological indices: A comparative study

Investigating the properties of octane isomers by novel neighborhood product degree-based topological indices

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