Analysis of octane isomer properties via topological descriptors of line graphs.

Autor: Alraqad T; Department of Mathematics, College of Science, University of Ha'il, 55473, Ha'il, Saudi Arabia., Alameri A; Department of Biomedical Engineering, Faculty of Engineering, University of Science and Technology, Sana'a, Yemen., Alsharafi M; Department of Biomedical Engineering, Faculty of Engineering, University of Science and Technology, Sana'a, Yemen. alsharafi205010@gmail.com.; Department of Mathematics, Faculty of Science, Sana'a University, Sana'a, Yemen. alsharafi205010@gmail.com., Louati H; Department of Mathematics, College of Science, Northern Border University, P.O. Box 1321, Arar, 73222, Saudi Arabia., Aldwoah KA; Department of Mathematics, Faculty of Science, Islamic University of Madinah, Madinah, Saudi Arabia., Saber H; Department of Mathematics, College of Science, University of Ha'il, 55473, Ha'il, Saudi Arabia., Gutman I; Faculty of Science, University of Kragujevac, Kragujevac, Republic of Serbia.
Jazyk: angličtina
Zdroj: Scientific reports [Sci Rep] 2024 Nov 07; Vol. 14 (1), pp. 27159. Date of Electronic Publication: 2024 Nov 07.
DOI: 10.1038/s41598-024-75454-6
Abstrakt: Currently, graph-based molecular structure descriptors are frequently used in QSAR (Quantitative Structure-Activity Relationship) and QSPR (Quantitative Structure-Property Relationship) modeling of the properties of chemical compounds. Octane isomers have an important role in the testing of such relationships. In this study, we compute some well-known topological descriptors of the molecular graphs of isomeric octanes and their line graphs, both indices and coindices. Then we analyze the correlation coefficients between the physicochemical properties of the octane isomers and some well-known topological indices and their coindices of the molecular graphs and the line molecular graphs of the octane isomers, to find the particular topological descriptors that have the best predictive values.
(© 2024. The Author(s).)
Databáze: MEDLINE
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