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. 2017 May;25(4):580-586.
doi: 10.1016/j.jsps.2017.04.027. Epub 2017 May 9.

Characteristics studies of molecular structures in drugs

Wei Gao  1 , Yiqiao Wang  2 , B Basavanagoud  3 , Muhammad Kamran Jamil  4
Affiliations

Characteristics studies of molecular structures in drugs

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

Abstract

In theoretical medicine, topological indices are defined to test the medicine and pharmacy characteristics, such as melting point, boiling point, toxicity and other biological activities. As basic molecular structures, hexagonal jagged-rectangle and distance-regular structure are widely appeared in medicine, pharmacy and biology engineering. In this paper, we study the chemical properties of hexagonal jagged-rectangle from the mathematical point of view. Several vertex distance-based indices are determined. Furthermore, the Wiener related indices of distance-regular structure are also considered.

Keywords: Distance-based index; Hexagonal jagged-rectangle; Molecular graph; Theoretical medicine.

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