Prediction of activity of low-molecular inhibitors of the classic complement pathway using computational screening approach
Using the molecular docking we estimated the free energy of binding of low-molecular ligands with the first component of complement protein C1q. The theoretically predicted values of IC50 allow selecting ligands with the highest inhibitory potential for further in vitro experiments
| Main Authors: | , , |
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| Format: | Article |
| Language: | Russian |
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MIREA - Russian Technological University
2009-06-01
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| Series: | Тонкие химические технологии |
| Subjects: | |
| Online Access: | https://www.finechem-mirea.ru/jour/article/view/1398 |
| _version_ | 1797882193087823872 |
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| author | D. M. Karlinsky A. P. Kaplun M. E. Popov |
| author_facet | D. M. Karlinsky A. P. Kaplun M. E. Popov |
| author_sort | D. M. Karlinsky |
| collection | DOAJ |
| description | Using the molecular docking we estimated the free energy of binding of low-molecular ligands with the first component of complement protein C1q. The theoretically predicted values of IC50 allow selecting ligands with the highest inhibitory potential for further in vitro experiments |
| first_indexed | 2024-04-10T03:32:06Z |
| format | Article |
| id | doaj.art-9a0ac343cf424ce182cba1ee7d8c3b13 |
| institution | Directory Open Access Journal |
| issn | 2410-6593 2686-7575 |
| language | Russian |
| last_indexed | 2024-04-10T03:32:06Z |
| publishDate | 2009-06-01 |
| publisher | MIREA - Russian Technological University |
| record_format | Article |
| series | Тонкие химические технологии |
| spelling | doaj.art-9a0ac343cf424ce182cba1ee7d8c3b132023-03-13T07:25:30ZrusMIREA - Russian Technological UniversityТонкие химические технологии2410-65932686-75752009-06-014357631393Prediction of activity of low-molecular inhibitors of the classic complement pathway using computational screening approachD. M. Karlinsky0A. P. Kaplun1M. E. Popov2M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571Институт биоорганической химии им. академиков М.М. Шемякина и Ю.А. Овчинникова РАНUsing the molecular docking we estimated the free energy of binding of low-molecular ligands with the first component of complement protein C1q. The theoretically predicted values of IC50 allow selecting ligands with the highest inhibitory potential for further in vitro experimentshttps://www.finechem-mirea.ru/jour/article/view/1398c1q, igg, низкомолекулярные ингибиторы, компьютерная модель, молекулярный докинг, скрининг |
| spellingShingle | D. M. Karlinsky A. P. Kaplun M. E. Popov Prediction of activity of low-molecular inhibitors of the classic complement pathway using computational screening approach Тонкие химические технологии c1q, igg, низкомолекулярные ингибиторы, компьютерная модель, молекулярный докинг, скрининг |
| title | Prediction of activity of low-molecular inhibitors of the classic complement pathway using computational screening approach |
| title_full | Prediction of activity of low-molecular inhibitors of the classic complement pathway using computational screening approach |
| title_fullStr | Prediction of activity of low-molecular inhibitors of the classic complement pathway using computational screening approach |
| title_full_unstemmed | Prediction of activity of low-molecular inhibitors of the classic complement pathway using computational screening approach |
| title_short | Prediction of activity of low-molecular inhibitors of the classic complement pathway using computational screening approach |
| title_sort | prediction of activity of low molecular inhibitors of the classic complement pathway using computational screening approach |
| topic | c1q, igg, низкомолекулярные ингибиторы, компьютерная модель, молекулярный докинг, скрининг |
| url | https://www.finechem-mirea.ru/jour/article/view/1398 |
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