Quantitative Structure-Property Relationship Analysis of Thiosemicarbazone Derivatives with Antimalarial Activity and Some Therapeutic Compounds Using Leap Indices

B. Roopa Sri; Y. Lakshmi Naidu

doi:10.26713/cma.v16i4.3378

Authors

B. Roopa Sri Department of Mathematics and Computer Science, Sri Sathya Sai Institute of Higher Learning, Anantapur 515001, Andhra Pradesh, India
Y. Lakshmi Naidu Centre for Excellence in Mathematical Biology, Department of Mathematics and Computer Science, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam 515134, Andhra Pradesh, India

DOI:

https://doi.org/10.26713/cma.v16i4.3378

Keywords:

QSPR analysis, F-Sombor leap index, Second F-Sombor leap index, Modified F-Sombor leap index, Reduced Sombor leap index

Abstract

In this article, we perform the QSPR analysis of two datasets of therapeutic compounds using topological indices. The least explored category of indices is chosen for this study. They are the leap indices, namely \(F\)-Sombor, modified \(F\)-Sombor, reduced Sombor, second \(F\)-Sombor, Sombor, modified Sombor, \(F\), and \(F_1\) leap indices. We have considered some thiosemicarbazone derivatives that are tested for their antimalarial activity in one dataset and some randomly chosen drugs in another dataset. We investigate the correlation between a few leap indices and some physicochemical properties of these two datasets separately using machine learning techniques.

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