Topological Indices of Hyaluronic Acid-Paclitaxel Conjugates’ Molecular Structure in Cancer Treatment

Lina Zheng,Wei Gao,Yiqiao Wang

doi:10.1515/chem-2019-0009

Abstract

AbstractA large number of medical experiments have confirmed that the features of drugs have a close correlation with their molecular structure. Drug properties can be obtained by studying the molecular structure of corresponding drugs. The calculation of the topological index of a drug structure enables scientists to have a better understanding of the physical chemistry and biological characteristics of drugs. In this paper, we focus on Hyaluronic Acid-Paclitaxel conjugates which are widely used in the manufacture of anticancer drugs. Several topological indices are determined by virtue of the edge-partition method, and our results remedy the lack of medicine experiments, thus providing a theoretical basis for pharmaceutical engineering.

Highlights

With improvement in pharmaceutical technology in various countries in recent years a large proportion of newly emerging drugs are synthesized yearly from the laboratory and they are put on the market after clinical trials
Topological indices can be regarded as a large number of parameters on a molecular graph which is important in theoretical physics and pharmacology science
There are some important indices based on the vertex degree, e.g., Randić index, harmonic index, Zagreb indices, connectivity index, etc

Summary

Introduction

With improvement in pharmaceutical technology in various countries in recent years a large proportion of newly emerging drugs are synthesized yearly from the laboratory and they are put on the market after clinical trials. At the initial stage a large number of experiments are required to test these new drugs to detect their biological activity, toxicity and degree of side effects on the human body. This results in a heavy workload in the laboratory , especially for countries and regions with low budgets and. Denote G=(V(G), E(G)) as a (molecular) graph, and here V(G) and E(G) are vertex set and edge set respectively, which is corresponding to atom set and chemical bond set. Topological indices can be regarded as a large number of parameters on a molecular graph which is important in theoretical physics and pharmacology science. There are some important indices based on the vertex degree, e.g., Randić index, harmonic index, Zagreb indices, connectivity index (see Gao and Shi [12], and Gao and Wang [13, 14], and Gao et al [15,16,17]), etc

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