On Analysis of Banhatti Indices for Hyaluronic Acid Curcumin and Hydroxychloroquine

Wang, Wenhu; Rauf, Abdul; Riasat, Ayesha; Aslam, Adnan; Yannick, Kraidi Anoh

doi:10.1155/2021/7468857

Cited by 7 publications

(8 citation statements)

References 32 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%

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%

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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“…In the investigation of medicines, quantitative structure-activity relationships (QSAR) use mathematical computations to decipher the chemical properties [ 14 , 15 ]. Some researchers have analyzed the topological and K -Banhatti indices in [ 16 , 17 ]. Mowshowitz [ 18 ] introduced the entropy of a graph as an information-theoretic quantity.…”

Section: Introductionmentioning

confidence: 99%

“…The first-order valence-based K -Banhatti indices [ 17 , 20 , 21 ] are, respectively, as follows:

where

and

denote the atoms of a molecule,

and

represent the valency of each atom, and, if

and

are connected or have atom bonds, then we denote this by

. Accordingly, the second valence-based K -Banhatti index [ 22 ] and polynomial are as follows:

…”

Section: Introductionmentioning

confidence: 99%

Entropy Related to K-Banhatti Indices via Valency Based on the Presence of C6H6 in Various Molecules

et al. 2023

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Entropy is a measure of a system’s molecular disorder or unpredictability since work is produced by organized molecular motion. Shannon’s entropy metric is applied to represent a random graph’s variability. Entropy is a thermodynamic function in physics that, based on the variety of possible configurations for molecules to take, describes the randomness and disorder of molecules in a given system or process. Numerous issues in the fields of mathematics, biology, chemical graph theory, organic and inorganic chemistry, and other disciplines are resolved using distance-based entropy. These applications cover quantifying molecules’ chemical and electrical structures, signal processing, structural investigations on crystals, and molecular ensembles. In this paper, we look at K-Banhatti entropies using K-Banhatti indices for C6H6 embedded in different chemical networks. Our goal is to investigate the valency-based molecular invariants and K-Banhatti entropies for three chemical networks: the circumnaphthalene (CNBn), the honeycomb (HBn), and the pyrene (PYn). In order to reach conclusions, we apply the method of atom-bond partitioning based on valences, which is an application of spectral graph theory. We obtain the precise values of the first K-Banhatti entropy, the second K-Banhatti entropy, the first hyper K-Banhatti entropy, and the second hyper K-Banhatti entropy for the three chemical networks in the main results and conclusion.

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“…Chemical graph theory can be used in a lot of different ways in medicine, medical research and experimental science [1,2]. Also, chemical graph theory can be used to figure out how medicines and compounds work from a pharmacological point of view [3,4]. Usually, we want to estimate structural characters so we can use graph theory techniques to figure out quantitative structureproperty relationships (QSPR).…”

Section: Introductionmentioning

confidence: 99%

Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies

Hui

Rauf

Aslam

2023

Int J of Quantum Chemistry

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Antiemetic drugs are prescribed to help with nausea and vomiting, which are side effects of other drugs. Topological indices/Entropies are used in QSPR research to predict the bioactivity of chemical substances. This paper proposes predicting physical properties using degree‐based entropies. A Maple‐based program is being developed to make the computation of degree‐based entropy easier. A QSPR analysis is an effective statistical tool for determining pharmacological activity or binding mode for various receptors. Using a linear regression model, we found that the Augmented Zagreb entropy helps predict Complexity and the first Zagreb entropy and Balaban entropy help predict Heavy Atom Count, Topological Polar Surface Area, Monoisotopic Mass and Molecular Weight. In multiple linear regression, the results exhibit that the ℰRprefix−1, ℰABC, ℰF, ℰJ, and ℰReZG3 entropies statistically significantly predict the Heavy Atom Count, Topological Polar Surface Area, Complexity, Monoisotopic Mass & Molecular Weight. This analysis may help chemists and other working in the pharmaceutical industry predict the properties of antiemetic drugs without experimenting.

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On Analysis of Banhatti Indices for Hyaluronic Acid Curcumin and Hydroxychloroquine

Abstract: Topological indices are numerical numbers assigned to the graph/structure and are useful to predict certain physical/chemical properties. In this paper, we give explicit expressions of novel Banhatti indices, namely, first K Banhatti index B … Show more

Cited by 7 publications

References 32 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

Entropy Related to K-Banhatti Indices via Valency Based on the Presence of C6H6 in Various Molecules

Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies

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