{"title":"某些生物分子结构的 QSPR 分析","authors":"P. Noah Antony Daniel Renai, S. Roy, S. Govardhan","doi":"10.1002/qua.27423","DOIUrl":null,"url":null,"abstract":"<p>Flavonoids are known for its mechanism of antioxidant property which can prevent DNA damage. These natural products' anticancer and antiviral properties are linked to their mechanism of action. Various examinations reveals that, there will be a adjacent relationship between the molecular structure and their physicochemical properties such as boiling point, melting point, entropy, and so forth. In this work we have presented the physicochemical analysis and determination of <span></span><math>\n <semantics>\n <mrow>\n <mi>π</mi>\n </mrow>\n <annotation>$$ \\pi $$</annotation>\n </semantics></math>-electron energy for some bio-molecular structures namely Erythroxylum Flavonoids, DNA (deoxyribonuclic acid), and RNA (ribonuclic acid). Additionally, the QSPR analysis of bio-molecular structures using ten degree based topological indices are discussed to assist researchers in understanding the chemical reactions and physical properties related with them. Furthermore, we demonstrated that the indices values correlate well with the physicochemical properties of flavonoids, DNA, and RNA molecular structures from the presented regression model.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 11","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2024-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"QSPR analysis for certain bio-molecular architectures\",\"authors\":\"P. Noah Antony Daniel Renai, S. Roy, S. Govardhan\",\"doi\":\"10.1002/qua.27423\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Flavonoids are known for its mechanism of antioxidant property which can prevent DNA damage. These natural products' anticancer and antiviral properties are linked to their mechanism of action. Various examinations reveals that, there will be a adjacent relationship between the molecular structure and their physicochemical properties such as boiling point, melting point, entropy, and so forth. In this work we have presented the physicochemical analysis and determination of <span></span><math>\\n <semantics>\\n <mrow>\\n <mi>π</mi>\\n </mrow>\\n <annotation>$$ \\\\pi $$</annotation>\\n </semantics></math>-electron energy for some bio-molecular structures namely Erythroxylum Flavonoids, DNA (deoxyribonuclic acid), and RNA (ribonuclic acid). Additionally, the QSPR analysis of bio-molecular structures using ten degree based topological indices are discussed to assist researchers in understanding the chemical reactions and physical properties related with them. Furthermore, we demonstrated that the indices values correlate well with the physicochemical properties of flavonoids, DNA, and RNA molecular structures from the presented regression model.</p>\",\"PeriodicalId\":182,\"journal\":{\"name\":\"International Journal of Quantum Chemistry\",\"volume\":\"124 11\",\"pages\":\"\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-05-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Quantum Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/qua.27423\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27423","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
QSPR analysis for certain bio-molecular architectures
Flavonoids are known for its mechanism of antioxidant property which can prevent DNA damage. These natural products' anticancer and antiviral properties are linked to their mechanism of action. Various examinations reveals that, there will be a adjacent relationship between the molecular structure and their physicochemical properties such as boiling point, melting point, entropy, and so forth. In this work we have presented the physicochemical analysis and determination of -electron energy for some bio-molecular structures namely Erythroxylum Flavonoids, DNA (deoxyribonuclic acid), and RNA (ribonuclic acid). Additionally, the QSPR analysis of bio-molecular structures using ten degree based topological indices are discussed to assist researchers in understanding the chemical reactions and physical properties related with them. Furthermore, we demonstrated that the indices values correlate well with the physicochemical properties of flavonoids, DNA, and RNA molecular structures from the presented regression model.
期刊介绍:
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.