On Molecular Structural Characterization of Cyclen Cored Dendrimers

Baby, Annmaria; Julietraja, K.; Xavier, D. Antony

doi:10.1080/10406638.2023.2179641

Cited by 6 publications

(4 citation statements)

References 47 publications

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“…The TIs are determined by applying some analytical techniques from graph theory, such as edge partition, vertex partition, eccentricity-based, and degree-based strategies. Many types of dendrimers, coronoid systems, benzoid systems, graphene, hexabenzocoronene, superphenalene, PAHs, carbon nanocones, antitubercular drugs, and drugs used for vitiligo treatment, are studied using degree-based indices. ,− Discrete adriatic indices, a category of degree-based indices, are used to analyze the conjugated structure.…”

Section: Curcumin-conjugated Pamam Dendrimersmentioning

confidence: 99%

“…Many types of dendrimers, coronoid systems, benzoid systems, graphene, hexabenzocoronene, superphenalene, PAHs, carbon nanocones, antitubercular drugs, and drugs used for vitiligo treatment, are studied using degree-based indices. 36 , 55 − 75 Discrete adriatic indices, a category of degree-based indices, are used to analyze the conjugated structure.…”

Section: Curcumin-conjugated Pamam Dendrimersmentioning

confidence: 99%

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Curcumin-Conjugated PAMAM Dendrimers of Two Generations: Comparative Analysis of Physiochemical Properties Using Adriatic Topological Indices

D. S.,

Julietraja,

Jaganathan

et al. 2024

ACS Omega

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Curcumin (C 21 H 20 O 6 ) is a polyphenol found in the plant Curcuma longa. Even though it possesses many pharmacological effects, owing to its limited intestinal absorption, solubility, and oral bioavailability, it is more often used as a health supplement than as a lead chemical. The poly(amido)amine (PAMAM) dendrimer (nanostructure) is utilized to enhance the stability and targeted delivery of drugs. Recently, curcumin was conjugated with the PAMAM dendrimer and analyzed for its photostability. Further investigation into the physiochemical characteristics of different generations can facilitate curcumins' targeted delivery for many diseases, including cancer. However, many of these conjugates' physiochemical properties are not available in databases since they have not been explored theoretically or experimentally. In this article, QSAR/QSPR (quantitative structure−activity relationship/quantitative structure−property relationship) analysis of physiochemical properties was carried out for component structures, which produced encouraging results. Hence, 16 discrete adriatic topological indices and their associated entropy measures were evaluated to theoretically predict a few physiochemical properties of the conjugated structure. The predictions will aid the chemist in drug designing.

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Section: Curcumin-conjugated Pamam Dendrimersmentioning

confidence: 99%

Section: Curcumin-conjugated Pamam Dendrimersmentioning

confidence: 99%

Curcumin-Conjugated PAMAM Dendrimers of Two Generations: Comparative Analysis of Physiochemical Properties Using Adriatic Topological Indices

D. S.,

Julietraja,

Jaganathan

et al. 2024

ACS Omega

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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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“…Topological descriptors have a crucial role in QSAR/QSPR studies that analyses the biological and significant properties of the compounds. The mathematical chemistry is a combination of modelling of chemical compound to derive pivotal data through the various tools viz., topological indices, QSAR/QSPR studies and various polynomials 7 – 12 .…”

Section: Introductionmentioning

confidence: 99%

Chemical applicability and computation of K-Banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks

Shanmukha,

Ismail,

Gowtham

et al. 2023

Sci Rep

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The novel applications in chemistry include the mathematical models of molecular structure of the compounds which has numerous findings in this area that refers to mathematical chemistry. Topological descriptors play a major role in QSAR/QSPR studies that analyses the biological and physicochemical properties of the compounds. In the recent times, a new type of topological descriptors are proposed, called K-Banhatti indices. In this study the chemical applicability of K-Banhatti indices are examined for benzenoid hydrocarbons (derivatives of benzene). These indices have shown remarkable results through the study of statistical analysis. Subsequently, triazine-based covalent organic frameworks (CoF’s) are studied for which $$B_1(G)$$ B 1 ( G ) , $$B_2(G)$$ B 2 ( G ) , $$HB_1(G)$$ H B 1 ( G ) , $$HB_2(G)$$ H B 2 ( G ) , $${}^mB_1(G)$$ m B 1 ( G ) , $${}^mB_2(G)$$ m B 2 ( G ) , and HB(G) of a graph G are computed.

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On Molecular Structural Characterization of Cyclen Cored Dendrimers

Cited by 6 publications

References 47 publications

Curcumin-Conjugated PAMAM Dendrimers of Two Generations: Comparative Analysis of Physiochemical Properties Using Adriatic Topological Indices

Curcumin-Conjugated PAMAM Dendrimers of Two Generations: Comparative Analysis of Physiochemical Properties Using Adriatic Topological Indices

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

Chemical applicability and computation of K-Banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks

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