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. 2017 May;25(4):548-555.
doi: 10.1016/j.jsps.2017.04.021. Epub 2017 Apr 28.

The first multiplication atom-bond connectivity index of molecular structures in drugs

Wei Gao  1 , Yiqiao Wang  2 , Weifan Wang  3 , Li Shi  4
Affiliations

The first multiplication atom-bond connectivity index of molecular structures in drugs

Wei Gao et al. Saudi Pharm J. 2017 May.

Abstract

In the field of medicine, there are a large number of new drugs synthesis every year. Before entering the clinical stage, it needs a lot of work on drug testing of the various properties. Due to the lack of a large number of laboratory technician, laboratory equipment and reagents, the drug testing of many biochemical properties are not completed. Theoretical medicine provides a theoretical way for medical researchers to obtain the pharmaceutical properties of compounds by calculation tricks. In this paper, the first multiplication atom-bond connectivity index of several common drugs structure are studied, and the accurate expressions are determined. These theoretical conclusions provide practical guiding significance for pharmaceutical engineering.

Keywords: Dendrimer; Molecular graph; Multiplicative atom-bond connectivity index; Theoretical medicine.

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Figures

Fig. 2
Fig. 2
Molecular structure of butene and methylpropene.
Fig. 1
Fig. 1
(a) and (c) denote the molecular structure of alkenes CnH2n; (b) and (d) denote the molecular graph associated with chemical compound of alkenes CnH2n.
Fig. 3
Fig. 3
(a) Structure of cycloalkenes CnH and its molecular graph expression.
Fig. 4
Fig. 4
The basic molecular structure of NS2[n].
Fig. 5
Fig. 5
The basic molecular structure of NS3[n].
Fig. 6
Fig. 6
The kernel of D4[n].
Fig. 7
Fig. 7
The molecular struture of D4[n] with 2 growth stages.
Fig. 8
Fig. 8
The kernel of D2[n].
Fig. 9
Fig. 9
The molecular struture of D2[n] with 3 growth stages.
Fig. 10
Fig. 10
Some kinds of inlets in the perimeter of a benzenoid system.
Fig. 11
Fig. 11
A phenylene PH and its hexagonal squeeze HS.
See this image and copyright information in PMC

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