In silico evaluation of new affine interactions of methylcoumarin with cytochromes P450
https://doi.org/10.29235/1561-8331-2022-58-2-186-190
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.
Supporting agencies: The work was supported by SPSR (grant № 20210560).
About the Authors
Y. V. Faletrov
Belarusian State University; Research Institute for Physical Chemical Problems of the Belarusian State University
Belarus
Belarus
Yaroslav V. Faletrov - Ph. D. (Chemistry), Associate Professor, Leading Researcher, Research Institute for Physical Chemical Problems of the Belarusian State University.
14, Leningradskaya Str., 220006, Minsk.
V. O. Maliugin
Belarusian State University
Belarus
Belarus
Vladislav О. Maliugin - 3rd-year student of the Faculty of Chemistry, Belarusian State University.
14, Leningradskaya Str., 220006, Minsk.
N. S. Frolova
Research Institute for Physical Chemical Problems of the Belarusian State University
Russian Federation
Russian Federation
Nina S. Frolova – Researcher, Research Institute for Physical-Chemical Problems of the Belarusian State University.
14, Leningradskaya Str., 220006, Minsk.
V. M. Shkumatov
Belarusian State University; Research Institute for Physical Chemical Problems of the Belarusian State University
Russian Federation
Russian Federation
Vladimir M. Shkumatov - Corresponding Member of the National Academy of Sciences of Belarus, D. Sc. (Biology), Professor, Head of the Laboratory, Research Institute for Physical-Chemical Problems of the Belarusian State University.
14, Leningradskaya Str., 220006, Minsk.
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