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Molecular Descriptor Analysis of Certain Isomeric Natural Polymers
Journal of Chemistry ( IF 3 ) Pub Date : 2021-08-24 , DOI: 10.1155/2021/9283246
Maqsood Ahmad 1 , Muhammad Saeed 2 , Muhammad Javaid 2 , Ebenezer Bonyah 3
Affiliation  

Polymers, drugs, and almost all chemical or biochemical compounds are frequently modeled as diverse -cyclic, acyclic, bipartite, and polygonal shapes and regular graphs. Molecular descriptors (topological indices) are the numerical quantities and computed from the molecular graph (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 , , sum-connectivity , , , 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.

中文翻译:

某些异构天然聚合物的分子描述分析

聚合物、药物和几乎所有的化学或生化化合物经常被建模为多种多样的——循环、非循环、二分、多边形和规则图。分子描述符(拓扑指数)是数字量,从分子图中计算(二维晶格)。这些描述符在定量结构-性质或活性关系(QSPR 和 QSAR)建模中非常重要,为昂贵的实验药物设计提供了理论和最佳基础。在本文中,我们研究了葡萄糖(多糖)的三种异构天然聚合物,即纤维素、糖原和支链淀粉(淀粉),它们具有良好的药物应用、卓越的特性和迷人的分子结构。我们打算研究和计算各种封闭形式的公式,例如, , sum-connectivity , , , 和上述大分子的 Sanskruti 指数。此外,我们还给出了第一、第二、修改和增广的萨格勒布指数、逆和一般 Randić 指数以及对称除法度、谐波和逆和指数的封闭式公式。此外,我们使用 3D 图对这些大分子家族进行了比较分析,以阐明它们的性质。
更新日期:2021-08-24
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