Distance‐Based Structure Characterization of PAMAM‐Related Dendrimers Nanoparticle

Xavier, D. Antony; S, Akhila; Alsinai, Ammar; Julietraja, K.; Ahmed, Hanan; Raja, S. V. Kasmir; Varghese, Eddith Sarah

doi:10.1155/2022/2911196

Cited by 6 publications

(3 citation statements)

References 28 publications

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“…The topological indices of various dendrimers were studied in the past few years [28][29][30][31][32][33]. In this paper, the distancebased indices defined in Table 1 are studied for the pyrene cored dendrimers Gn : n ≥ 1 and PyGn : n ≥ 0, where n is the generation of the dendrimer.…”

Section: Introductionmentioning

confidence: 99%

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Xavier,

Baby,

Alsinai

et al. 2024

Journal of Nanomaterials

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Dendrimers are highly defined hyperbranched artificial macromolecules, synthesised by convergent or divergent approach with specific applications in various fields. Dendrimers can be represented as graph models, from which a quantitative description can be drawn in relation with their structural properties. The distance-based and the degree-based descriptors have great importance and huge applications in structural chemistry. These indices together with entropy measures are found to be more effective and have found application in scientific fields. The idea of graph entropy is to characterise the complexity of graphs. The use of these graph invariants in quantitative structure property relationship and quantitative structure activity relationship studies has become of major interest in recent years. In this paper, the distance-based molecular descriptors of pyrene cored dendrimers are studied applying the technique of converting original graph into quotient graphs using Θ∗-classes. It is to be noted that, since the pyrene cored dendrimer, Gn is not a partial cube, usual cut method is not applicable. Further, various degree-based descriptors and their corresponding graph entropies of the pyrene cored dendrimers are also studied. Based on the obtained results, a comparative analysis as well as a regression analysis was carried out.

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Section: Introductionmentioning

confidence: 99%

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Xavier,

Baby,

Alsinai

et al. 2024

Journal of Nanomaterials

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“…In graph theory, topological descriptors analyze network connectivity and chemical structure using structure‐based numeric entities [16,17]. In QSPR/ QSAR study, chemo structural characterization and nanomaterial characterization have been assisted by the development of a wide variety of topological descriptors [18–21]. Using molecular descriptors, the electrochemical, photovoltaic, and photophysical properties such as toxicity, stabilities, band gap energy, absorption spectra, and so on can be predicted.…”

Section: Introductionmentioning

confidence: 99%

Quotient of quotient graph a novel approach to compute π‐conjugated dendrimer and predict its properties

Xavier,

Akhila,

Varghese

et al. 2023

Int J of Quantum Chemistry

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The role of dendrimers is getting updated and grabbing immense attention in many fields. Dendrimers are used in a broad spectrum, in specific, it is widely utilized in drug delivery, for targeted carrier and specific action. Also, in drug catalysis, it improves the solubility of poorly soluble drugs and increases the stability of active ingredients within the cores. Many researchers are interested in developing new dendrimers by using various compounds. ‐conjugated dendrimers via truxenes and thienylethynylene units, are considered a promising material in the field of medicinal chemistry, bio‐organic, and environmental sciences. In QSAR/QSPR, the structural analysis of chemical compounds is examined by topological descriptors. In this article, the various distance‐based topological indices such as Wiener, Szeged, and Mostar of gradient star‐persistent ‐conjugated dendrimers are determined. Since gradient star‐persistent ‐conjugated dendrimers have odd cycles, the usual cut method is not applicable, therefore we use a new concept, the quotient of quotient graph to determine the numerical expression of various indices. An analysis of linear regression reveals that degree‐based topological descriptors predict better physicochemical properties.

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“…These computational approaches significantly increase the efficiency of mathematical calculations, reducing the need for time-consuming experimental research. Our study employs the M-polynomial approach, which uniquely captures the structural characteristics of boron allotropes, enabling precise prediction of their physicochemical properties [33][34][35].…”

mentioning

confidence: 99%

Computing Molecular Descriptors of Boron Icosahedral sheet

Xavier,

Nair A.,

Usman Ghani

et al. 2024

Int J of Quantum Chemistry

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Boron, the element which is in close proximity with carbon in the periodic table has been hypothesized to produce diverse two‐dimensional structures that differ from well‐studied 2D materials. Icosahedron , the monomers of which form the crystalline boron structure, appears as a recurring pattern in the chemistry of boron compounds, elemental boron and boron‐rich materials, functions as a building block in a majority of boron allotropes. The topological study of the icosahedral sheets is a necessary field to be investigated for the effective analysis and characterization of its physico‐chemical attributes without undertaking time‐consuming experimental research. The topological descriptors being expressed as numerical values enable scientists to compare and correlate data, which can be applied to quantitative structure‐activity relationships and quantitative structure‐property relationships modeling. In this study, various degree based molecular descriptors of the crystal boron icosahedral sheet has been formulated from a two‐dimensional lattice perspective using the ‐polynomial approach. To establish the significance of these descriptors in the study of chemical attributes, an efficient linear regression modeling has also been performed, enabling the prediction of properties of several other boron sheets.

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Distance‐Based Structure Characterization of PAMAM‐Related Dendrimers Nanoparticle

Cited by 6 publications

References 28 publications

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Quotient of quotient graph a novel approach to compute π‐conjugated dendrimer and predict its properties

Computing Molecular Descriptors of Boron Icosahedral sheet

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