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连接在硅酸盐和硅酸盐链网络中,以计算 Kulli 温度指数。

Connecting in Silicate and Silicate Chain Networks to Compute Kulli Temperature Indices.

机构信息

School of Mathematics and Information Science, Henan Polytechnic University, Jiaozuo 454000, China.

Institute of Mathematics, Khawaja Fareed University of Engineering & Information Technology, Abu Dhabi Road, Rahim Yar Khan 64200, Pakistan.

出版信息

Molecules. 2022 Nov 3;27(21):7533. doi: 10.3390/molecules27217533.

Abstract

A topological index is a numerical parameter that is derived mathematically from a graph structure. In chemical graph theory, these indices are used to quantify the chemical properties of chemical compounds. We compute the first and second temperature, hyper temperature indices, the sum connectivity temperature index, the product connectivity temperature index, the reciprocal product connectivity temperature index and the F temperature index of a molecular graph silicate network and silicate chain network. Furthermore, a QSPR study of the key topological indices is provided, and it is demonstrated that these topological indices are substantially linked with the physicochemical features of COVID-19 medicines. This theoretical method to find the temperature indices may help chemists and others in the pharmaceutical industry forecast the properties of silicate networks and silicate chain networks before trying.

摘要

拓扑指数是从图结构中数学推导出来的数值参数。在化学图论中,这些指数用于量化化合物的化学性质。我们计算了分子硅酸盐网络和硅酸盐链网络的第一和第二温度、超温度指数、和连接温度指数、乘积连接温度指数、倒数乘积连接温度指数和 F 温度指数。此外,还提供了关键拓扑指数的 QSPR 研究,表明这些拓扑指数与 COVID-19 药物的物理化学特征有实质性的联系。这种寻找温度指数的理论方法可能有助于化学家和制药行业的其他人在尝试之前预测硅酸盐网络和硅酸盐链网络的性质。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18ca/9654817/8589ba357a6e/molecules-27-07533-g001.jpg

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