The Topological Aspects of Phthalocyanines and Porphyrins Dendrimers

Abstract

Graph theory provides powerful and efficient tools for the topological characterization of the underline structure. Any problem that contains a graph structure can be analysed and determined by using a graph-theoretical method which in turn extend the scope of applications in different fields of engineering and science. In particular, chemical graph theory addresses the characterization of the underlying topology by offering excellent descriptors that are associated with the structural, and they have the talent to correspond with the observed properties. It is usually brought into service to achieve the quantitative characterization of material structures, thereby empowering the study of quantitative structure toxicity (QSTR), property (QSPR) and activity (QSAR) relationships of the molecular structures.ÂȃIn this paper, the different versions of Szeged, Padmakar-Iven (PI) and Mostar indices for the molecular graphs of two types of dendrimers having phthalocyanines and porphyrins as their cores are illustrated through the numerical way.

Computation of entropy measures for phthalocyanines and porphyrins dendrimers

“…The new versions of PI-index are edge-PI and total-PI indices [41,42] and are defined for a graph K as:…”

“…The molecules belonging to this class has been utilized as pigments and dyes in the initial days. Recently, their usage as units for the development of new molecular materials for dye-sensitized solar cells [54][55][56], electronics, and optoelectronics [41,53].…”

Computation of Mostar index for some graph operations

“…In the area of theoretical and computational chemistry, topological indices have become manifest to be significant descriptors since the activity of molecules relies on their structures, and the comparative ease with which these descriptors can be utilized in guessing the molecular properties resembled numerically intensive quantum chemical estimations [4–6]. A variety of topological descriptors is available for use, among which the most frequently applied in QSAR/QSPR researches for understanding the links between the potential physicochemical characteristics and the molecular structures are the vertex degree‐based topological indices [7–11] and the vertex‐distance based [12–16]. Thereby, the estimation of these numerical descriptors is one of the famous lines of research.…”

Forgotten coindex of some non-toxic dendrimers structure used in targeted drug delivery

“…Authors of these papers explore bio-distribution and toxicity of dendrimers (and polymers) with dependency on their structures. It is clear from the literature, especially from Gao et al (2020a), Imran et al (2014), Jeong et al (2012), and Sadamoto et al (1996), that chemical properties of drugs are closely related to their molecular structures. To explore such relations a new field "cheminformatics" is emerging as a combination of chemistry, information science and mathematics.…”