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.
在本文中，我们提出了一种新的方法，探索图能量变体在化学中的应用，特别是在铂抗癌药物的开发中。虽然以前提出的能量变体没有考虑它们与化学的直接关联，但我们的研究侧重于两个关键方面。首先，我们研究了铂类抗癌药物中7个基于度的拓扑指数和4个基于距离的拓扑指数与其对应能量的相关性。此外，我们从数学上分析了这些能量的性质，建立了可以推广到其他结构的上界和下界。其次，我们研究了利用这些拓扑指标的能量作为结构描述符的可能性。我们的研究展示了有希望的结果，表明了未来抗癌药物制造的潜在改进。此外，我们采用密度泛函理论D - F - T计算来优化铂类抗癌药物的分子结构，并利用福井函数确定局部反应位点。在键临界点B C P处进行了分子中原子Q T A I M的量子理论，揭示了所研究的10种铂抗癌药物分子间相互作用的性质，特别是铂原子与它们的键原子之间的键的性质。总的来说，这项研究提出了一种创新的方法，将图能、拓扑指数和DFT与铂抗癌药物的性质(物理和化学)联系起来，为了解它们的分子性质和增强药物设计的潜力提供了新的见解。
{"title":"Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM","authors":"S. Wazzan, Nurten Urlu Ozalan","doi":"10.1155/2023/5931820","DOIUrl":"https://doi.org/10.1155/2023/5931820","url":null,"abstract":"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 \u0000 \u0000 \u0000 \u0000 D\u0000 F\u0000 T\u0000 \u0000 \u0000 \u0000 calculations to optimize the molecular structures of platinum anticancer drugs and identify local reactive sites using Fukui functions. Quantum theory of atoms in molecules \u0000 \u0000 \u0000 \u0000 Q\u0000 T\u0000 A\u0000 I\u0000 M\u0000 \u0000 \u0000 \u0000 was carried out at the bond critical point \u0000 \u0000 \u0000 \u0000 B\u0000 C\u0000 P\u0000 \u0000 \u0000 \u0000 , 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.","PeriodicalId":43667,"journal":{"name":"Muenster Journal of Mathematics","volume":"17 9 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82888994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The aim of this paper is to propose a new sequence that approximates the Euler–Mascheroni constant which converges faster towards its limit and to establish new inequalities for this constant.
{"title":"A New Sequence Which Converges Faster towards the Euler–Mascheroni Constant","authors":"Jenica Cringanu","doi":"10.1155/2023/7408231","DOIUrl":"https://doi.org/10.1155/2023/7408231","url":null,"abstract":"The aim of this paper is to propose a new sequence that approximates the Euler–Mascheroni constant which converges faster towards its limit and to establish new inequalities for this constant.","PeriodicalId":43667,"journal":{"name":"Muenster Journal of Mathematics","volume":"23 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87715079","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Retracted: Evaluation of SMEs’ Credit Decision Based on Support Vector Machine-Logistics Regression","authors":"Journal of Mathematics","doi":"10.1155/2023/9809741","DOIUrl":"https://doi.org/10.1155/2023/9809741","url":null,"abstract":"<jats:p />","PeriodicalId":43667,"journal":{"name":"Muenster Journal of Mathematics","volume":"1 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78228288","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Retracted: Evaluation of the Effect of Ideological and Political Education on Psychological Crisis Intervention for University Students Based on Data Mining Algorithm","authors":"Journal of Mathematics","doi":"10.1155/2023/9868607","DOIUrl":"https://doi.org/10.1155/2023/9868607","url":null,"abstract":"<jats:p />","PeriodicalId":43667,"journal":{"name":"Muenster Journal of Mathematics","volume":"24 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81305227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Retracted: Automatic Classification Method of Music Genres Based on Deep Belief Network and Sparse Representation","authors":"Journal of Mathematics","doi":"10.1155/2023/9871670","DOIUrl":"https://doi.org/10.1155/2023/9871670","url":null,"abstract":"<jats:p />","PeriodicalId":43667,"journal":{"name":"Muenster Journal of Mathematics","volume":"26 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81740991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Retracted: Analysis of Intelligent Translation Systems and Evaluation Systems for Business English","authors":"Journal of Mathematics","doi":"10.1155/2023/9792569","DOIUrl":"https://doi.org/10.1155/2023/9792569","url":null,"abstract":"<jats:p />","PeriodicalId":43667,"journal":{"name":"Muenster Journal of Mathematics","volume":"49 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86747864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Retracted: Teaching Quality Evaluation of Ideological and Political Courses in Colleges and Universities Based on Machine Learning","authors":"Journal of Mathematics","doi":"10.1155/2023/9869537","DOIUrl":"https://doi.org/10.1155/2023/9869537","url":null,"abstract":"<jats:p />","PeriodicalId":43667,"journal":{"name":"Muenster Journal of Mathematics","volume":"28 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86522035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Retracted: Research on the Integration of Preschool Language Education Resources Based on Metadata Storage","authors":"Journal of Mathematics","doi":"10.1155/2023/9812914","DOIUrl":"https://doi.org/10.1155/2023/9812914","url":null,"abstract":"<jats:p />","PeriodicalId":43667,"journal":{"name":"Muenster Journal of Mathematics","volume":"1 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83214626","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Retracted: On Multiplicative Topological Invariants of Magnesium Iodide Structure","authors":"Journal of Mathematics","doi":"10.1155/2023/9836426","DOIUrl":"https://doi.org/10.1155/2023/9836426","url":null,"abstract":"<jats:p />","PeriodicalId":43667,"journal":{"name":"Muenster Journal of Mathematics","volume":"196 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91120744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Retracted: Application of Mobile Technology in College English Vocabulary Teaching","authors":"Journal of Mathematics","doi":"10.1155/2023/9756056","DOIUrl":"https://doi.org/10.1155/2023/9756056","url":null,"abstract":"<jats:p />","PeriodicalId":43667,"journal":{"name":"Muenster Journal of Mathematics","volume":"1 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72520307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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