face index;
vertex degrees;
neighborhood vertex degrees;
QSPR analysis;
linear regression model;
quadratic regression model;
MOLECULAR-ORBITALS;
GRAPH-THEORY;
D O I:
10.3389/fphy.2024.1381887
中图分类号:
O4 [物理学];
学科分类号:
0702 ;
摘要:
In this article, a quantitative structure-property relationship is performed for the prediction of six physico-chemical properties of 16 alkaloid structures using three different types of degree-based topological indices. Chemical structures are considered as graphs, where elements are taken as vertices and bounds between them are taken as edges. We defined two new degree-based topological indices, namely, the "modified harmonic index" and the "advanced harmonic index," to analyze and examine the properties of alkaloids. The topological indices and experimental values act as the inputs of linear and quadratic regression models. The correlation values and p-values for all the indices are significant which describe the validity and usefulness of the results. The outcomes determined in this article assist pharmacists and chemists in studying the structures of alkaloids for use in daily life, agriculture, pharmacy, and industries. The study of chemical structures with the help of molecular descriptors and regression models is a theoretical method that saves time and money.
机构:
Cankaya Univ, Dept Math, Ankara, Turkey
King Abdulaziz Univ, Dept Math, Jeddah, Saudi Arabia
China Med Univ, China Med Univ Hosp, Dept Med Res, Taichung, TaiwanMinhaj Univ, Dept Math, Lahore, Pakistan
机构:
Cankaya Univ, Dept Math, Ankara, Turkey
King Abdulaziz Univ, Dept Math, Jeddah, Saudi Arabia
China Med Univ, China Med Univ Hosp, Dept Med Res, Taichung, TaiwanMinhaj Univ, Dept Math, Lahore, Pakistan