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

Abstract

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

Keywords

• c1q, igg, низкомолекулярные ингибиторы, компьютерная модель, молекулярный докинг, скрининг