On quantitative structure-property relationship (QSPR) analysis of physicochemical properties and anti-hepatitis prescription drugs using a linear regression model

Mahboob, Abid; Rasheed, Muhammad Waheed; Dhiaa, Aya Mohammed; Hanif, Iqra; Amin, Laiba

doi:10.1016/j.heliyon.2024.e25908

Cited by 6 publications

(1 citation statement)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Topological indices are an important tool for understanding the structure and properties of chemical compounds, allowing chemists to make predictions about a compound's behavior without having to perform time-consuming experimental measurements. For more information about the significance and applications of the TIs, see [6][7][8].…”

Section: Introductionmentioning

confidence: 99%

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

Rasheed,

Mahboob,

Hanif

2024

Front. Phys.

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionmentioning

confidence: 99%

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

Rasheed,

Mahboob,

Hanif

2024

Front. Phys.

Self Cite

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

State-of-the-art review on various applications of machine learning techniques in materials science and engineering

Yu,

Zhang,

et al. 2024

Chemical Engineering Science

View full text Add to dashboard Cite

On quantitative structure-property relationship (QSPR) analysis of physicochemical properties and anti-hepatitis prescription drugs using a linear regression model

Cited by 6 publications

References 34 publications

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

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

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

State-of-the-art review on various applications of machine learning techniques in materials science and engineering

Contact Info

Product

Resources

About