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

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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

About the Authors

D. M. Karlinsky
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


A. P. Kaplun
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


M. E. Popov
Институт биоорганической химии им. академиков М.М. Шемякина и Ю.А. Овчинникова РАН
Russian Federation


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For citation:


Karlinsky D.M., Kaplun A.P., Popov M.E. Prediction of activity of low-molecular inhibitors of the classic complement pathway using computational screening approach. Fine Chemical Technologies. 2009;4(3):57-63. (In Russ.)

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