Screening of novel indole steroids as cytochrome P450 substrates in silico
In this work we describe the modeling of interactions between indole steroids and steroidogenic cytochromes P450. The highest possible affinity is expected of enzymes involved in cholesterol transformation (i. e. CYP3A4, CYP7A1, CYP11A1). In case of pregnane and estrane-converting proteins a decreas...
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Belarusian State University
2018-04-01
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| Series: | Журнал Белорусского государственного университета: Химия |
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| Online Access: | https://journals.bsu.by/index.php/chemistry/article/view/1218 |
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doaj-d5de38aef5894a538596a5ab52ea390d2021-04-14T12:50:33ZbelBelarusian State UniversityЖурнал Белорусского государственного университета: Химия2520-257X2617-39802018-04-01128341218Screening of novel indole steroids as cytochrome P450 substrates in silicoЯн U. Panada0Yaroslav V. Faletrov1Nina S. Frolova2Vladimir M. Shkumatov3Institute for Physical Chemical Problems, Belarusian State University, 14 Lieninhradskaja Street, Minsk 220006, BelarusInstitute for Physical Chemical Problems, Belarusian State University, 14 Lieninhradskaja Street, Minsk 220006, BelarusInstitute for Physical Chemical Problems, Belarusian State University, 14 Lieninhradskaja Street, Minsk 220006, BelarusInstitute for Physical Chemical Problems, Belarusian State University, 14 Lieninhradskaja Street, Minsk 220006, BelarusIn this work we describe the modeling of interactions between indole steroids and steroidogenic cytochromes P450. The highest possible affinity is expected of enzymes involved in cholesterol transformation (i. e. CYP3A4, CYP7A1, CYP11A1). In case of pregnane and estrane-converting proteins a decrease in the binding energy of synthetic steroids is found. The variations in affinity are explained in terms of structural difference. These calculations imply that indole steroids are most likely to be hydroxylated at positions 4 and 7 as well as interfere with CYP17A1 activity by heme coordination.https://journals.bsu.by/index.php/chemistry/article/view/1218indole steroidscytochrome p450molecular docking |
| collection |
DOAJ |
| language |
Belarusian |
| format |
Article |
| sources |
DOAJ |
| author |
Ян U. Panada Yaroslav V. Faletrov Nina S. Frolova Vladimir M. Shkumatov |
| spellingShingle |
Ян U. Panada Yaroslav V. Faletrov Nina S. Frolova Vladimir M. Shkumatov Screening of novel indole steroids as cytochrome P450 substrates in silico Журнал Белорусского государственного университета: Химия indole steroids cytochrome p450 molecular docking |
| author_facet |
Ян U. Panada Yaroslav V. Faletrov Nina S. Frolova Vladimir M. Shkumatov |
| author_sort |
Ян U. Panada |
| title |
Screening of novel indole steroids as cytochrome P450 substrates in silico |
| title_short |
Screening of novel indole steroids as cytochrome P450 substrates in silico |
| title_full |
Screening of novel indole steroids as cytochrome P450 substrates in silico |
| title_fullStr |
Screening of novel indole steroids as cytochrome P450 substrates in silico |
| title_full_unstemmed |
Screening of novel indole steroids as cytochrome P450 substrates in silico |
| title_sort |
screening of novel indole steroids as cytochrome p450 substrates in silico |
| publisher |
Belarusian State University |
| series |
Журнал Белорусского государственного университета: Химия |
| issn |
2520-257X 2617-3980 |
| publishDate |
2018-04-01 |
| description |
In this work we describe the modeling of interactions between indole steroids and steroidogenic cytochromes P450. The highest possible affinity is expected of enzymes involved in cholesterol transformation (i. e. CYP3A4, CYP7A1, CYP11A1). In case of pregnane and estrane-converting proteins a decrease in the binding energy of synthetic steroids is found. The variations in affinity are explained in terms of structural difference. These calculations imply that indole steroids are most likely to be hydroxylated at positions 4 and 7 as well as interfere with CYP17A1 activity by heme coordination. |
| topic |
indole steroids cytochrome p450 molecular docking |
| url |
https://journals.bsu.by/index.php/chemistry/article/view/1218 |
| work_keys_str_mv |
AT ânupanada screeningofnovelindolesteroidsascytochromep450substratesinsilico AT yaroslavvfaletrov screeningofnovelindolesteroidsascytochromep450substratesinsilico AT ninasfrolova screeningofnovelindolesteroidsascytochromep450substratesinsilico AT vladimirmshkumatov screeningofnovelindolesteroidsascytochromep450substratesinsilico |
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1721527314776326144 |