Quantitative structure-properties relationship analysis of Eigen-value-based indices using COVID-19 drugs structure.
Int J Quantum Chem
; 123(4): e27030, 2023 Feb 15.
Article
in English
| MEDLINE | ID: covidwho-2121677
ABSTRACT
Topological indices are an important method for understanding the fundamental topology of chemical structures. Quantitative structure properties relationship (QSPR) is an analytical approach for breaking down a molecule into a sequence of numerical values that describe the chemical and physical characteristics of the molecule. In this article, we have developed the QSPR analysis between eigenvalue-based topological indices and physical properties of COVID-19 drugs to predict the significance level of eigenvalue based indices. We have to use MATLAB for the computation of indices and SPSS for analysis. We show that positive interia index, signless Laplacian Estrada index and Randic energy are the best predictors of molar reactivity, polar surface area and molecular weight, respectively.
Full text:
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Collection:
International databases
Database:
MEDLINE
Type of study:
Prognostic study
Language:
English
Journal:
Int J Quantum Chem
Year:
2023
Document Type:
Article
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