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基于偏心率的苯型沙漏网络指数的进一步研究。

Further study of eccentricity based indices for benzenoid hourglass network.

作者信息

Iqbal Hifza, Aftab Muhammad Haroon, Akgul Ali, Mufti Zeeshan Saleem, Yaqoob Iram, Bayram Mustafa, Riaz Muhammad Bilal

机构信息

Department of Mathematics and Statistics, The University of Lahore, Lahore, 54500, Pakistan.

Department of Computer Science and Mathematics, Lebanese American University, Beirut, Lebanon.

出版信息

Heliyon. 2023 Jun 7;9(6):e16956. doi: 10.1016/j.heliyon.2023.e16956. eCollection 2023 Jun.

DOI:10.1016/j.heliyon.2023.e16956
PMID:37360099
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10285129/
Abstract

Topological Indices are the mathematical estimate related to atomic graph that corresponds biological structure with several real properties and chemical activities. These indices are invariant of graph under graph isomorphism. If top() and top() denotes topological index and respectively then approximately equal which implies that top() = top(). In biochemistry, chemical science, nano-medicine, biotechnology and many other science's distance based and eccentricity-connectivity(EC) based topological invariants of a network are beneficial in the study of structure-property relationships and structure-activity relationships. These indices help the chemist and pharmacist to overcome the shortage of laboratory and equipment. In this paper we calculate the formulas of eccentricity-connectivity descriptor(ECD) and their related polynomials, total eccentricity-connectivity(TEC) polynomial, augmented eccentricity-connectivity(AEC) descriptor and further the modified eccentricity-connectivity(MEC) descriptor with their related polynomials for hourglass benzenoid network.

摘要

拓扑指数是与原子图相关的数学估计量,它将生物结构与多种实际性质和化学活性相对应。这些指数在图同构下是图不变量。如果分别用top() 和top() 表示拓扑指数,那么 近似相等,这意味着top() = top()。在生物化学、化学科学、纳米医学、生物技术以及许多其他科学领域中,基于距离和基于偏心率连通性(EC)的网络拓扑不变量,对于研究结构 - 性质关系和结构 - 活性关系是有益的。这些指数帮助化学家和药剂师克服实验室和设备的短缺。在本文中,我们计算了沙漏型苯型网络的偏心率连通性描述符(ECD)及其相关多项式、总偏心率连通性(TEC)多项式、增强偏心率连通性(AEC)描述符,以及进一步的修正偏心率连通性(MEC)描述符及其相关多项式。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/df02/10285129/4984d45c40a9/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/df02/10285129/0be126a3f0a1/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/df02/10285129/c98297eb382c/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/df02/10285129/4984d45c40a9/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/df02/10285129/0be126a3f0a1/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/df02/10285129/c98297eb382c/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/df02/10285129/4984d45c40a9/gr3.jpg

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本文引用的文献

1
Connective eccentricity index: a novel topological descriptor for predicting biological activity.结缔组织偏心指数:一种预测生物活性的新型拓扑描述符。
J Mol Graph Model. 2000 Feb;18(1):18-25. doi: 10.1016/s1093-3263(00)00027-9.
2
An algorithm for the calculation of the hyper-Wiener index of benzenoid hydrocarbons.一种用于计算苯系烃的超维纳指数的算法。
Comput Chem. 2000 Mar;24(2):229-33. doi: 10.1016/s0097-8485(99)00062-5.