Molecular Descriptor Analysis of Certain Isomeric Natural Polymers

Ahmad, Maqsood; Saeed, Muhammad; Javaid, Muhammad; Bonyah, Ebenezer

doi:10.1155/2021/9283246

Cited by 6 publications

(3 citation statements)

References 36 publications

(35 reference statements)

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“…e principle strategy utilized here is the way to deal with edge partitioning and vertices degree calculating. Subsequently, in [40], many degree-based topological indices were calculated. We computed some 􏽢 K Banhatti indices with corresponding 􏽢 K Banhatti entropies.…”

Section: Alpha (C1---c4) Bondingmentioning

confidence: 99%

On Computation of Entropy Measures and Molecular Descriptors for Isomeric Natural Polymers

Mansoor

Siddiqui

Ahmad

et al. 2022

Journal of Mathematics

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Glycogen is a polysaccharide that has a large number of highly branched polymers. It has a structure that is nearly identical to that of amylopectin. It can be found in practically all animal cells and some plant cells. Glycogen is a natural polysaccharide polymer with features that make it a good antiparticle carrier for cancer therapeutics. It is not only biocompatible by nature but also be chemically modified to accommodate additional molecular components. Topological indices are used to create quantitative structure-activity relationships (QSARs), in which the biological activity or other properties of molecules are linked to their chemical structure. We estimated certain K ^ Banhatti and Gourava indices of natural polymers of polysaccharides, namely, glycogen and amylopectin, which have therapeutic applications, extraordinary features, and fascinating molecular framework, in this study. We also discovered some relationships between K ^ Banhatti indices and information entropies, as well as a relationship between Gourava indices and their respective information entropies. In addition, we give a comparative analysis of these macromolecule families using graphs to highlight their nature.

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Section: Alpha (C1---c4) Bondingmentioning

confidence: 99%

On Computation of Entropy Measures and Molecular Descriptors for Isomeric Natural Polymers

Mansoor

Siddiqui

Ahmad

et al. 2022

Journal of Mathematics

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“…It aids in the modeling of a wide range of systems, the structure and operation of which are influenced by the connection patterns of its constituent parts. Modern materials science needs have encouraged the creation of a wide range of bio-based materials, in which cellulose and its derivatives play a significant part, as a reaction to environmental concerns in [3,8,11,18,21,29]. Because of cellulose's exceptional and one-of-a-kind chemical and physical properties, it has received wide recognition in a number of industries.…”

Section: Introductionmentioning

confidence: 99%

Some Bond-Additive indices and Its Polynomial of Cellulose

KANDAN,

Subramanian

2024

JIMS

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Cellulose is one of the natural bio-polymers which have been extensively used in variousfields due to their valuable and remarkable chemical and physical properties. Due to a key ingredientsof cellulose in various product, it’s applications have widely been recognized in many industries likepharmaceutical, bio-fuel, textiles, etc. The study of graphs using chemistry attracts a lot of researchersglobally because of its enormous application. One such application is studying topological indices is anumerical value of a chemical graph associated to a molecular structure. This work attempts to computecellulose chemical structure using topological indices based on the bond like szeged, Padmakar-Ivan(PI),weighted version of PI and szeged index and its polynomial.

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“…Further studies were carried out in refs − . In this article, we perform regression analysis on some antibacterial or anticancer drugs.…”

Section: Introductionmentioning

confidence: 99%

Reverse Zagreb Indices and Their Application in the Evaluation of Physiochemical Properties of Anticancer/Antibacterial Drugs

Rao,

Chen,

Ahmad

et al. 2024

ACS Omega

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Recent advancements in chemical graph theory have facilitated a deeper understanding of the relationship between chemical structures and their underlying graphs based upon classical graph theory principles. Quantitative structure−property relationship (QSPR) analysis stands out as a powerful tool for probing chemical graphs. Topological indices, graph invariants assigning numerical values to graphs, play a pivotal role in statistically correlating physical properties, chemical reactivity, and biological activity across diverse chemical structures. The cactus graph (CG) represents a noteworthy family of connected graphs distinguished by the absence of common vertices between cycles. In this study, we focus on establishing the expressions of Zagreb and reverse Zagreb indices in terms of known parameters for cactus graphs. Subsequently, we leverage these indices to conduct QSPR analysis, employing linear and multilinear regression models to investigate the relationship between the properties of chemical structures adorned with cactus-like graphs and the corresponding Zagreb and reverse Zagreb indices.

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Molecular Descriptor Analysis of Certain Isomeric Natural Polymers

Cited by 6 publications

References 36 publications

On Computation of Entropy Measures and Molecular Descriptors for Isomeric Natural Polymers

On Computation of Entropy Measures and Molecular Descriptors for Isomeric Natural Polymers

Some Bond-Additive indices and Its Polynomial of Cellulose

Reverse Zagreb Indices and Their Application in the Evaluation of Physiochemical Properties of Anticancer/Antibacterial Drugs

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