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

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

引用次数: 0

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.

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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

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。

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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