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On Topological Indices and QSPR Analysis of Drugs Used for the Treatment of Breast Cancer

Syed Ahtsham Ul Haq Bokhary, Mr. Adnan, Muhammad Kamran Siddiqui, Murat Cancan

2021Polycyclic aromatic compounds88 citationsDOI

Abstract

A topological index of graph G is a numerical quantity which describes its topology. If it is applied to molecular structure of a chemical compounds then it reflects the theoretical properties of the chemical compounds. In this article, well-known degree based topological indices are applied on chemical structures of medicine used for treatment of breast cancer. Chemical structure is considered as graph, where elements are taken as vertices and bounds between them are taken as edges. Further, QSPR analysis of said topological indices are discussed and it is shown that these topological indices are highly correlated with the physical properties of chemical compounds used for the treatment of breast cancer.

Topics & Concepts

Quantitative structure–activity relationshipTopological indexChemistryBreast cancerTopology (electrical circuits)Molecular graphGraphMolecular descriptorChemical structureQuantum chemicalComputational chemistryMoleculeCancerMathematicsStereochemistryOrganic chemistryDiscrete mathematicsCombinatoricsInternal medicineMedicineComputational Drug Discovery MethodsGraph theory and applicationsFree Radicals and Antioxidants