Molecular Descriptor Analysis of Certain Isomeric Natural Polymers
Polymers, drugs, and almost all chemical or biochemical compounds are frequently modeled as diverse ω-cyclic, acyclic, bipartite, and polygonal shapes and regular graphs. Molecular descriptors (topological indices) are the numerical quantities and computed from the molecular graph Γ (2D lattice). Th...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/9283246 |
| _version_ | 1826998833782980608 |
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| author | Maqsood Ahmad Muhammad Saeed Muhammad Javaid Ebenezer Bonyah |
| author_facet | Maqsood Ahmad Muhammad Saeed Muhammad Javaid Ebenezer Bonyah |
| author_sort | Maqsood Ahmad |
| collection | DOAJ |
| description | Polymers, drugs, and almost all chemical or biochemical compounds are frequently modeled as diverse ω-cyclic, acyclic, bipartite, and polygonal shapes and regular graphs. Molecular descriptors (topological indices) are the numerical quantities and computed from the molecular graph Γ (2D lattice). These descriptors are highly significant in quantitative structure-property or activity relationship (QSPR and QSAR) modeling that provides the theoretical and the optimal basis to expensive experimental drug design. In this paper, we study three isomeric natural polymers of glucose (polysaccharides), namely, cellulose, glycogen, and amylopectin (starch), having promising pharmaceutical applications, exceptional properties, and fascinating molecular structures. We intend to investigate and compute various closed-form formulas such as ABC, GA, sum-connectivity χ−1/2, ABC4, GA5, and Sanskruti indices for the aforementioned macromolecules. Also, we present the closed-form formulas for the first, second, modified, and augmented Zagreb indices, inverse and general Randić indices, and symmetric division deg, harmonic, and inverse sum indices. Furthermore, we provide a comparative analysis using 3D graphs for these families of macromolecules to clarify their nature. |
| first_indexed | 2024-04-11T19:59:03Z |
| format | Article |
| id | doaj.art-6f3c712c604d4d3abcd1e4c157656f8e |
| institution | Directory Open Access Journal |
| issn | 2090-9063 2090-9071 |
| language | English |
| last_indexed | 2025-02-18T10:20:30Z |
| publishDate | 2021-01-01 |
| publisher | Hindawi Limited |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj.art-6f3c712c604d4d3abcd1e4c157656f8e2024-11-02T05:31:27ZengHindawi LimitedJournal of Chemistry2090-90632090-90712021-01-01202110.1155/2021/92832469283246Molecular Descriptor Analysis of Certain Isomeric Natural PolymersMaqsood Ahmad0Muhammad Saeed1Muhammad Javaid2Ebenezer Bonyah3Department of Mathematics, COMSATS University Islamabad, Lahore Campus, Lahore 54000, PakistanDepartment of Mathematics, School of Science, University of Management and Technology, Lahore 54000, PakistanDepartment of Mathematics, School of Science, University of Management and Technology, Lahore 54000, PakistanDepartment of Mathematics Education, Akenten Appiah-Menka University of Skills Training and Entrepreneurial Development, Kumasi 00233, GhanaPolymers, drugs, and almost all chemical or biochemical compounds are frequently modeled as diverse ω-cyclic, acyclic, bipartite, and polygonal shapes and regular graphs. Molecular descriptors (topological indices) are the numerical quantities and computed from the molecular graph Γ (2D lattice). These descriptors are highly significant in quantitative structure-property or activity relationship (QSPR and QSAR) modeling that provides the theoretical and the optimal basis to expensive experimental drug design. In this paper, we study three isomeric natural polymers of glucose (polysaccharides), namely, cellulose, glycogen, and amylopectin (starch), having promising pharmaceutical applications, exceptional properties, and fascinating molecular structures. We intend to investigate and compute various closed-form formulas such as ABC, GA, sum-connectivity χ−1/2, ABC4, GA5, and Sanskruti indices for the aforementioned macromolecules. Also, we present the closed-form formulas for the first, second, modified, and augmented Zagreb indices, inverse and general Randić indices, and symmetric division deg, harmonic, and inverse sum indices. Furthermore, we provide a comparative analysis using 3D graphs for these families of macromolecules to clarify their nature.http://dx.doi.org/10.1155/2021/9283246 |
| spellingShingle | Maqsood Ahmad Muhammad Saeed Muhammad Javaid Ebenezer Bonyah Molecular Descriptor Analysis of Certain Isomeric Natural Polymers Journal of Chemistry |
| title | Molecular Descriptor Analysis of Certain Isomeric Natural Polymers |
| title_full | Molecular Descriptor Analysis of Certain Isomeric Natural Polymers |
| title_fullStr | Molecular Descriptor Analysis of Certain Isomeric Natural Polymers |
| title_full_unstemmed | Molecular Descriptor Analysis of Certain Isomeric Natural Polymers |
| title_short | Molecular Descriptor Analysis of Certain Isomeric Natural Polymers |
| title_sort | molecular descriptor analysis of certain isomeric natural polymers |
| url | http://dx.doi.org/10.1155/2021/9283246 |
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