{"title":"生物素和氧生物素与二价镁的相互作用。DFT 处理","authors":"L. Türker","doi":"10.34198/ejcs.11224.199210","DOIUrl":null,"url":null,"abstract":"The present computational study, considers the perturbational effect of magnesium cation on two biologically important molecules, biotin and oxybiotin within the restrictions of density functional theory at the level of B3LYP/6-31++G(d,p). The results reveal that both of the composite molecules have exothermic heat of formations and favorable Gibbs free energy of formation values at the standard state. They are electronically stable. Various quantum chemical data accompanying the considered perturbation have been collected and discussed including UV-VIS spectra. Both the HOMO and LUMO energies of oxybiotin+Mg+2 composite have been lowered down at unequal extents as compared to the biotin+Mg+2 composite in such a way that interfrontier molecular orbital energy gap value of it is much greater than the respective value of biotin+Mg+.","PeriodicalId":507232,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":"113 40","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Interaction of biotin and oxybiotin with magnesium dication. A DFT treatment\",\"authors\":\"L. Türker\",\"doi\":\"10.34198/ejcs.11224.199210\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The present computational study, considers the perturbational effect of magnesium cation on two biologically important molecules, biotin and oxybiotin within the restrictions of density functional theory at the level of B3LYP/6-31++G(d,p). The results reveal that both of the composite molecules have exothermic heat of formations and favorable Gibbs free energy of formation values at the standard state. They are electronically stable. Various quantum chemical data accompanying the considered perturbation have been collected and discussed including UV-VIS spectra. Both the HOMO and LUMO energies of oxybiotin+Mg+2 composite have been lowered down at unequal extents as compared to the biotin+Mg+2 composite in such a way that interfrontier molecular orbital energy gap value of it is much greater than the respective value of biotin+Mg+.\",\"PeriodicalId\":507232,\"journal\":{\"name\":\"Earthline Journal of Chemical Sciences\",\"volume\":\"113 40\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-02-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Earthline Journal of Chemical Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.34198/ejcs.11224.199210\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Earthline Journal of Chemical Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.34198/ejcs.11224.199210","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
本计算研究在 B3LYP/6-31++G(d,p)密度泛函理论的限制下,考虑了镁阳离子对生物素和氧生物素这两种重要生物分子的扰动效应。结果表明,这两种复合分子在标准状态下都具有放热的形成热和有利的吉布斯形成自由能值。它们在电子上是稳定的。我们收集并讨论了与所考虑的扰动相关的各种量子化学数据,包括紫外-可见光谱。与生物素+Mg+2 复合物相比,氧生物素+Mg+2 复合物的 HOMO 能和 LUMO 能都有不同程度的降低,因此其前沿分子轨道能隙值远远大于生物素+Mg+的相应值。
Interaction of biotin and oxybiotin with magnesium dication. A DFT treatment
The present computational study, considers the perturbational effect of magnesium cation on two biologically important molecules, biotin and oxybiotin within the restrictions of density functional theory at the level of B3LYP/6-31++G(d,p). The results reveal that both of the composite molecules have exothermic heat of formations and favorable Gibbs free energy of formation values at the standard state. They are electronically stable. Various quantum chemical data accompanying the considered perturbation have been collected and discussed including UV-VIS spectra. Both the HOMO and LUMO energies of oxybiotin+Mg+2 composite have been lowered down at unequal extents as compared to the biotin+Mg+2 composite in such a way that interfrontier molecular orbital energy gap value of it is much greater than the respective value of biotin+Mg+.