Distance based topological descriptors of zinc porphyrin dendrimer

Dendrimers are well-defined nanoparticles, which have far-reaching application in the field of chemistry. Many efforts have been devoted to development of dendrimer due to thier unique structure and various properties and broad application. It helps in varieties of purposes as a catalyst in drug delivery and drug design. The topological descriptor analyze the structure–property relationship of chemical compounds. In this paper, some numerical expressions have been obtained to understand the behavioral pattern of chiral polyamidoamine (PAMAM) dendrimer and PAMAM anthracene moieties dendrimer. The analytical expression has been plotted and compared with varieties of indices to show how it varies between each indices.

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“…Theorem 2 (see [28]). Let G ¼ K 1 ∘ m H be a connected weighted graph, and let h i be the root node of H i , where…”

Section: Topological Descriptormentioning

confidence: 99%

Distance‐Based Structure Characterization of PAMAM‐Related Dendrimers Nanoparticle

Xavier

Alsinai

et al. 2022

Journal of Nanomaterials

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“…Theorem 2 [8]. Let G ¼ K 1 ∘ m H be a connected weighted graph, and let h i be the root node of H i where H i ffi H, i ½m; m ≥ 2.…”

Section: Graph Theoretical Conceptsmentioning

confidence: 99%

“…resonance energy can also be determined using these descriptors [8,9]. These indices can be used to establish a relationship between the physicochemical characteristics and the structure of a compound.…”

mentioning

confidence: 99%

Distance based molecular characterization and QSPR modeling of properties of triazine based dendrimer

Xavier,

Nair A,

Varghese

et al. 2023

Int J of Quantum Chemistry

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In the current era of technological advancement, dendrimers have been in high demand as the fundamental component in the field of drug design. For better efficacy, scientists have been working intensely to produce potentially beneficial dendrimer molecules. Mathematical chemistry has a lot to offer with effective tools like molecular descriptors and functions that can forecast compound molecular features. Topological descriptors, being numerical invariants associated with a chemical compound, have the potential to correlate chemical structure with different physical attributes, chemical reactivity, or biological activity. By incorporating these descriptors in QSAR and QSPR modeling, it is possible to predict a variety of physicochemical attributes and bioactivities. Hence, the main objective of the study is to obtain the distance‐based molecular descriptors of triazine‐based dendrimer and subsequently generate linear models for their chemical properties using regression analysis. This linear model can predict the properties of succeeding generations, avoiding the necessity for time‐consuming laboratory experimental trials.

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“…e edges partition into Θ * classes and let F i ; 1 ≤ i ≤ k 􏼈 􏼉 is the Θ * partition set of E(Ω). Using Θ * relation, we can find the topological indices of any graph [31,40,[43][44][45]. For any i ∈ [k], the quotient Ω/F i graph in which vertex set belongs to the components of Ω − F i and x, y ∈ Ω/F i are adjacent in…”

Section: Topological Indicesmentioning

confidence: 99%

Distance‐Based Topological Descriptors on Ternary Hypertree Networks

Xavier

Varghese

et al. 2022

Complexity

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Topological indices are numeric parameters which portray the topology of a subatomic structure. In QSAR/QSPR analysis, topological descriptors play a vital role to examine the topology of a network. An interconnection network is a structure whose components are connected physically according to some pattern. In this paper, an interconnection network, ternary hypertree, which is a structural combination of complete ternary tree and hypertree, is introduced. We have evaluated the topological descriptors grounded on the distances for the ternary hypertree. The analytical expressions for Wiener, different types of Szeged, and Mostar indices are determined.

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Distance based topological descriptors of zinc porphyrin dendrimer

Cited by 14 publications

References 43 publications

Distance‐Based Structure Characterization of PAMAM‐Related Dendrimers Nanoparticle

Distance‐Based Structure Characterization of PAMAM‐Related Dendrimers Nanoparticle

Distance based molecular characterization and QSPR modeling of properties of triazine based dendrimer

Distance‐Based Topological Descriptors on Ternary Hypertree Networks

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