A. Pushkarchuk, S. Kuten, S. Kilin, A. Nizovtsev, V. Pushkarchuk, D. Michels, D. Lyakhov, F. Jelezko
{"title":"ND[NV] -表面基团共轭物的结构、电子和自旋性质对其生物活性形成的影响:量子化学模拟","authors":"A. Pushkarchuk, S. Kuten, S. Kilin, A. Nizovtsev, V. Pushkarchuk, D. Michels, D. Lyakhov, F. Jelezko","doi":"10.33581/1561-4085-2021-24-4-348-355","DOIUrl":null,"url":null,"abstract":"To estimate possible biological activity of conjugates based on nanodiamond with an NV center inside (ND[NV]), with various functional groups located on its surface, their structural, electronic, and spin properties were calculated using the PM6 method. The energy gap between HOMO and LUMO of the complex was used as a main indicator of biological activity. It has been shown that complexes with OH or H groups attached to the (111) surface are most stable in an aqueous medium. Analysis of spin density and HOMO and LUMO localization shows that complexes ND[NV] may be not just an inert carrier of a biologically active drug or means of visualizing drug delivery, but are also directly involved in the formation of the biological activity of the conjugate.","PeriodicalId":43601,"journal":{"name":"Nonlinear Phenomena in Complex Systems","volume":null,"pages":null},"PeriodicalIF":0.3000,"publicationDate":"2021-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Influence of Structural, Electronic and Spin Properties of ND[NV] - Surface Group Conjugates on Formation of Their Biological Activity: Quantum Chemical Simulations\",\"authors\":\"A. Pushkarchuk, S. Kuten, S. Kilin, A. Nizovtsev, V. Pushkarchuk, D. Michels, D. Lyakhov, F. Jelezko\",\"doi\":\"10.33581/1561-4085-2021-24-4-348-355\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"To estimate possible biological activity of conjugates based on nanodiamond with an NV center inside (ND[NV]), with various functional groups located on its surface, their structural, electronic, and spin properties were calculated using the PM6 method. The energy gap between HOMO and LUMO of the complex was used as a main indicator of biological activity. It has been shown that complexes with OH or H groups attached to the (111) surface are most stable in an aqueous medium. Analysis of spin density and HOMO and LUMO localization shows that complexes ND[NV] may be not just an inert carrier of a biologically active drug or means of visualizing drug delivery, but are also directly involved in the formation of the biological activity of the conjugate.\",\"PeriodicalId\":43601,\"journal\":{\"name\":\"Nonlinear Phenomena in Complex Systems\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.3000,\"publicationDate\":\"2021-12-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Nonlinear Phenomena in Complex Systems\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.33581/1561-4085-2021-24-4-348-355\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nonlinear Phenomena in Complex Systems","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.33581/1561-4085-2021-24-4-348-355","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Influence of Structural, Electronic and Spin Properties of ND[NV] - Surface Group Conjugates on Formation of Their Biological Activity: Quantum Chemical Simulations
To estimate possible biological activity of conjugates based on nanodiamond with an NV center inside (ND[NV]), with various functional groups located on its surface, their structural, electronic, and spin properties were calculated using the PM6 method. The energy gap between HOMO and LUMO of the complex was used as a main indicator of biological activity. It has been shown that complexes with OH or H groups attached to the (111) surface are most stable in an aqueous medium. Analysis of spin density and HOMO and LUMO localization shows that complexes ND[NV] may be not just an inert carrier of a biologically active drug or means of visualizing drug delivery, but are also directly involved in the formation of the biological activity of the conjugate.