Prediction of activity of low-molecular inhibitors of the classic complement pathway using computational screening approach

• Main Authors: D. M. Karlinsky, A. P. Kaplun, M. E. Popov
• Format: Article
• Language: Russian
• Published: MIREA - Russian Technological University 2009-06-01
• Series: Тонкие химические технологии
• Subjects: c1q, igg, низкомолекулярные ингибиторы, компьютерная модель, молекулярный докинг, скрининг
• Online Access: https://www.finechem-mirea.ru/jour/article/view/1398
• ISSN: 2410-6593; 2686-7575

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