vestichИзвестия Национальной академии наук Беларуси. Серия химических наукProceedings of the National Academy of Sciences of Belarus, Chemical Series1561-83312524-2342The Republican Unitary Enterprise Publishing House "Belaruskaya Navuka"10.29235/1561-8331-2022-58-2-186-190vestich-721Research ArticleБИООРГАНИЧЕСКАЯ ХИМИЯBIOORGANIC CHEMISTRYIn silico оценка новых аффинных взаимодействий метилкумарина с цитохромами P450In silico evaluation of new affine interactions of methylcoumarin with cytochromes P450ФалетровЯ. В.FaletrovY. V.

Фалетров Ярослав Вячеславович - кандидат химических наук, доцент, ведущий научный сотрудник НИИ ФХП БГУ.

ул. Ленинградская, 14, 220006, Минск.

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.

yaroslav82@tut.byМалюгинВ. O.MaliuginV. O.

Малюгин Владислав Олегович - студент 3-го курса химического факультета.

ул. Ленинградская, 14, 220006, Минск.

Vladislav О. Maliugin - 3rd-year student of the Faculty of Chemistry, Belarusian State University.

14, Leningradskaya Str., 220006, Minsk.

vmaliugin@mail.ruФроловаН. С.FrolovaN. S.

Фролова Нина Степановна - научный сотрудник.

ул. Ленинградская, 14, 220006, Минск.

Nina S. Frolova – Researcher, Research Institute for Physical-Chemical Problems of the Belarusian State University.

14, Leningradskaya Str., 220006, Minsk.

frolova_n_2006@bk.ruШкуматовВ. М.ShkumatovV. M.

Шкуматов Владимир Макарович - член-корреспондент НАН Беларуси, доктор биологических наук, профессор, заведующий лабораторией.

ул. Ленинградская, 14, 220006, Минск.

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.

vlad.shkumatov@tut.byБелорусский государственный университет; Научно-исследовательский институт физико-химических проблем БГУBelarusian State University; Research Institute for Physical Chemical Problems of the Belarusian State UniversityБелорусский государственный университетBelarusian State UniversityНаучно-исследовательский институт физико-химических проблем БГУResearch Institute for Physical Chemical Problems of the Belarusian State University202208062022582186190Copyright © Фалетров Я.В., Малюгин В.O., Фролова Н.С., Шкуматов В.М., 20222022Фалетров Я.В., Малюгин В.O., Фролова Н.С., Шкуматов В.М.Faletrov Y.V., Maliugin V.O., Frolova N.S., Shkumatov V.M.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://vestichem.belnauka.by/jour/article/view/721

Синтезирован 4-метил-7-метоксикумарин (CumOMe) и in silico показано, что локализация метоксильного фрагмената на расстоянии не более 0,4 нм от железа гема возможны для отдельных структур CYP19A1 и CYP46 человека, а также CYP152 S. paucimobilis, CYP158 St. coelicolor, HMUO C. diphtheriae, XPLA R. rhodochrous, CYP199A4 Rh. palustris, CYP101A1 Ps. Putida и CYP51 M. tuberculosis.

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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The authors declare that there are no conflicts of interest present.