https://doi.org/10.1140/epjp/s13360-023-03867-9
Regular Article
On molecular modeling and QSPR analysis of lyme disease medicines via topological indices
1
School of Computer Science Chengdu University, Chengdu, China
2
Division of Science and Technology, Department of Mathematics, University of Education, Lahore, Pakistan
3
Department of Mathematics, Minhaj University, Lahore, Pakistan
4
Department of Mathematics, Comsats University Islamabad, Lahore Campus, Lahore, Pakistan
Received:
9
February
2023
Accepted:
7
March
2023
Published online:
15
March
2023
Lyme disease is the most widespread vector-borne infection in the United States, as well as in Asia and Europe. It is caused by the spirochete Borrelia burgdorferi and is transmitted through Ixodes (deer) tick bites. To analyze the structures of Lyme medicines, degree-based topological indices are used. These indices are functions that take numerical data about the structure and provide information about the physical and chemical properties of the drugs. Six properties of the drugs, such as boiling point, enthalpy, flash point, molar refraction, log P, and molar volume, are studied using topological indices and a linear regression model. This model is a theoretical approach to examining the relationship between the experimental and estimated values (topological indices) of drugs without conducting any laboratory experiments. The correlation coefficient values indicate the accuracy of the results, while the p-values indicate their significance. All the correlation coefficients are positive, demonstrating the direct correlation between topological indices and experimental values of Lyme. Statistical analysis show that most values of correlation are greater than 0.7, and p-values less than 0.05 validate the computations. Molecular descriptors and statistical techniques are invaluable tools for pharmacists and chemists in their research.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
