甲基香豆素与细胞色素P450新的仿射相互作用的计算机评价

Q4 Chemistry

Proceedings of the National Academy of Sciences of Belarus, Chemical Series Pub Date : 2022-06-08 DOI:10.29235/1561-8331-2022-58-2-186-190

Y. Faletrov, V. O. Maliugin, N. Frolova, V. Shkumatov

{"title":"甲基香豆素与细胞色素P450新的仿射相互作用的计算机评价","authors":"Y. Faletrov, V. O. Maliugin, N. Frolova, V. Shkumatov","doi":"10.29235/1561-8331-2022-58-2-186-190","DOIUrl":null,"url":null,"abstract":"4-methyl-7-methoxycoumarin (CumOMe) has been synthesized and in silico calculations demonstrated localization of methoxy group within 0.4 nm from Fe ion of hem groups for some structures of human CYP19 & CYP46 as well as CYP152 S. paucimobilis, CYP158 St. coelicolor, HMUO C. diphtheriae, XPLA R. rhodochrous, CYP199A4 Rh. palustris, CYP101A1 Ps. putida and CYP51 M. tuberculosis.","PeriodicalId":20798,"journal":{"name":"Proceedings of the National Academy of Sciences of Belarus, Chemical Series","volume":"42 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2022-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"In silico evaluation of new affine interactions of methylcoumarin with cytochromes P450\",\"authors\":\"Y. Faletrov, V. O. Maliugin, N. Frolova, V. Shkumatov\",\"doi\":\"10.29235/1561-8331-2022-58-2-186-190\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"4-methyl-7-methoxycoumarin (CumOMe) has been synthesized and in silico calculations demonstrated localization of methoxy group within 0.4 nm from Fe ion of hem groups for some structures of human CYP19 & CYP46 as well as CYP152 S. paucimobilis, CYP158 St. coelicolor, HMUO C. diphtheriae, XPLA R. rhodochrous, CYP199A4 Rh. palustris, CYP101A1 Ps. putida and CYP51 M. tuberculosis.\",\"PeriodicalId\":20798,\"journal\":{\"name\":\"Proceedings of the National Academy of Sciences of Belarus, Chemical Series\",\"volume\":\"42 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-06-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Proceedings of the National Academy of Sciences of Belarus, Chemical Series\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.29235/1561-8331-2022-58-2-186-190\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"Chemistry\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Proceedings of the National Academy of Sciences of Belarus, Chemical Series","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.29235/1561-8331-2022-58-2-186-190","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"Chemistry","Score":null,"Total":0}

引用次数: 0

摘要

合成了4-甲基-7-甲氧基香豆素(CumOMe)，通过计算机计算表明，人CYP19和CYP46以及CYP152 S. paucimobilis、CYP158 St. coelicolor、HMUO C.白喉、XPLA R. rhodochrous、CYP199A4 Rh的一些结构的甲氧基基定位于Fe离子0.4 nm以内。CYP101A1脓毒杆菌和CYP51结核分枝杆菌。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

In silico evaluation of new affine interactions of methylcoumarin with cytochromes P450

4-methyl-7-methoxycoumarin (CumOMe) has been synthesized and in silico calculations demonstrated localization of methoxy group within 0.4 nm from Fe ion of hem groups for some structures of human CYP19 & CYP46 as well as CYP152 S. paucimobilis, CYP158 St. coelicolor, HMUO C. diphtheriae, XPLA R. rhodochrous, CYP199A4 Rh. palustris, CYP101A1 Ps. putida and CYP51 M. tuberculosis.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Proceedings of the National Academy of Sciences of Belarus, Chemical Series Chemistry-Chemistry (miscellaneous)

CiteScore

0.30

自引率

0.00%

发文量