基于图论参数的抗癌药物的一些稳定闭壳结构

Some stable and closed-shell structures of anticancer drugs by graph theoretical parameters.

作者信息

Koam Ali N A, Ahmad Ali, Azeem Muhammad, Hakami Khalil Hadi, Elahi Kashif

机构信息

Department of Mathematics, College of Science, Jazan University, New Campus, Jazan 2097, Saudi Arabia.

Department of Information Technology and Security, College of Computer Science and Information Technology, Jazan University, Saudi Arabia.

出版信息

Heliyon. 2023 Jun 14;9(6):e17122. doi: 10.1016/j.heliyon.2023.e17122. eCollection 2023 Jun.

DOI:10.1016/j.heliyon.2023.e17122

PMID:37360097

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10285186/

Abstract

The eigenvalues are significant in mathematics, but they are also relevant in other domains like as chemistry, economics, and a variety of others. In terms of our research, eigenvalues are used in chemistry to represent not only the form of energy but also the various physicochemical aspects of a chemical substance. We must comprehend the connection between mathematics and chemistry. The antibonding level is related to positive eigenvalues, the bonding level is associated to negative eigenvalues, and the nonbonding level is linked to zero eigenvalues. In this work, we studied some anticancer drug structures in terms of nullity, matching number, eigenvalues of adjacency matrix, and characteristics polynomials. As a result, Carmustine, Caulibugulone-E, Aspidostomide-E anticancer drug structures are stable, closed-shell molecules since their nullity is equal to zero.

摘要

特征值在数学中很重要，但它们在化学、经济学等其他领域也有相关性。就我们的研究而言，特征值在化学中不仅用于表示能量形式，还用于表示化学物质的各种物理化学方面。我们必须理解数学与化学之间的联系。反键能级与正特征值相关，成键能级与负特征值相关，非键能级与零特征值相关。在这项工作中，我们从零度、匹配数、邻接矩阵的特征值和特征多项式方面研究了一些抗癌药物结构。结果，卡莫司汀、考利布古洛酮 - E、阿斯皮多司他胺 - E抗癌药物结构是稳定的闭壳分子，因为它们的零度等于零。