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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Quantitative structure-properties relationship analysis of Eigen-value-based indices using COVID-19 drugs structure.

Abdul Rauf1, Muhammad Naeem2, Asia Hanif1

  • 1Department of Mathematics Air University, Multan Campus Multan Pakistan.

International Journal of Quantum Chemistry
|January 31, 2023
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Summary

This study explores quantitative structure-property relationship (QSPR) analysis for COVID-19 drugs using eigenvalue-based topological indices. Specific indices accurately predict key physical properties like molar reactivity and molecular weight.

Keywords:
COVID‐19 drugschemical graph theoryphysical propertiestopological indices

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Area of Science:

  • Cheminformatics
  • Medicinal Chemistry
  • Computational Chemistry

Background:

  • Topological indices are crucial for analyzing chemical structure topology.
  • Quantitative structure-property relationship (QSPR) models molecular characteristics using numerical descriptors.
  • Understanding drug properties is vital for developing effective therapeutics.

Purpose of the Study:

  • To perform QSPR analysis on COVID-19 drugs.
  • To evaluate the predictive power of eigenvalue-based topological indices.
  • To identify key indices for predicting physical properties of COVID-19 drugs.

Main Methods:

  • Utilized MATLAB for computing eigenvalue-based topological indices.
  • Employed SPSS for statistical analysis of QSPR models.
  • Correlated topological indices with physical properties (molar reactivity, polar surface area, molecular weight).

Main Results:

  • Identified specific eigenvalue-based topological indices as significant predictors.
  • Positive inertia index emerged as the best predictor for molar reactivity.
  • Signless Laplacian Estrada index and Randić energy accurately predicted polar surface area and molecular weight, respectively.

Conclusions:

  • Eigenvalue-based topological indices offer valuable insights into COVID-19 drug properties.
  • QSPR analysis successfully links molecular topology to physical characteristics.
  • This approach aids in predicting and understanding drug behavior.