Quantitative Structure-Property Relationship for Critical Temperature of Alkenes with Quantum-Сhemical and Topological Indices

Huoyu, Rao; Zhiqiang, Zhu; Jiang, Guo‐Fang; Zhanggao, Le; Zhenzhen, Xu

doi:10.1134/s0036024422110267

Cited by 2 publications

(1 citation statement)

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“…We explore the synergistic potential of combining the GT − STAF approach with DFT calculations, shedding light on the immense opportunities for advancements in drug design and computational chemistry. For a comprehensive study, please refer to [6] and [52]. In Subsection 4.2, the quantum theory of atoms in molecules (QTAIM) approach was employed to calculate the topological properties of electron densities.…”

Section: Topological Indices and Teirmentioning

confidence: 99%

Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM

Wazzan,

Ozalan

2023

Journal of Mathematics

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In this paper, we present a new approach that explores the application of graph energy variants in chemistry, specifically in the development of platinum anticancer drugs. While previous energy variants have been proposed without considering their direct relevance to chemistry, our study focuses on two key aspects. First, we investigate the correlation between seven degree-based and four distance-based topological indices and their corresponding energies in platinum anticancer drugs. Furthermore, we mathematically analyze the properties of these energies, establishing upper and lower bounds that can be generalized to other structures. Second, we examine the possibility of utilizing the energies of these topological indices as structural descriptors. Our research showcases promising results, suggesting potential improvements in the future manufacturing of anticancer drugs. In addition, we employ density functional theory D F T calculations to optimize the molecular structures of platinum anticancer drugs and identify local reactive sites using Fukui functions. Quantum theory of atoms in molecules Q T A I M was carried out at the bond critical point B C P , to reveal the nature of the intermolecular interactions in the investigated ten Pt anticancer drugs, especially, the nature of bonds between Pt atoms and their bond atoms. Overall, this study presents an innovative approach that bridges graph energies, topological indices, and DFT with the properties (physical and chemical) of platinum anticancer drugs, offering insights into their molecular properties and potential for enhanced drug design.

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Section: Topological Indices and Teirmentioning

confidence: 99%