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
About the Authors
D. M. Karlinsky
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation
Russian Federation
A. P. Kaplun
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation
Russian Federation
M. E. Popov
Институт биоорганической химии им. академиков М.М. Шемякина и Ю.А. Овчинникова РАН
Russian Federation
Russian Federation
References
1. Андия-Правдивый, Ю.Э. Исследование механизма ингибирования гемолиза заряженными
2. субстанциями: автореф. дис. … канд. хим. наук : 02.00.10 / Андия-Правдивый Юлиан
3. Энрикевич ; МИТХТ. – Москва, 2004. – 24 с.
4. Буреева, С.В. Синтез и исследование влияния низкомолекулярных отрицательно
5. заряженных веществ на классический путь активации комплемента : автореф. дис. … канд. хим.
6. наук : 02.00.10 / Буреева Светлана Владимировна ; МИТХТ. – Москва, 2005. – 24 с.
7. Structural and functional anatomy of the globular domain of complement protein C1q / U.
8. Kishore, R. Ghai, T. J. Greenhough, A. K. Shrive, D. M. Bonifati, M. G. Gadjeva, P. Waters, M. S.
9. Kojouharova, T. Chakraborty, A. Agrawal // Immunology Lett. – 2004. – Vol. 95. – P. 113–128.
10. The crystal structure of the globular head of complement protein C1q provides a basis for its
11. versatile recognition properties / C. Gaboriaud, J. Juanhuix, A. Gruez, M. Lacroix, C. Darnault, D.
12. Pignol, D. Veger, J. C. Fontecilla-Camps, G. J. Arlaud // J. Biol. Chem. – 2003. – Vol. 278, № 47. – Р.
13. –46982.
14. C1q and tumor necrosis factor superfamily: modularity and versatility / U. Kishore, C.
15. Gaboriaud, P. Waters, A. K. Shrive, T. J. Greenhough, K. B. M. Reid, R. B. Sim, G. J. Arlaud //
16. Trends in Immunology. – 2004. – Vol. 25, №10. – Р. 551–561.
17. Кольман, Я. Наглядная биохимия / Я. Кольман, К.-Г. Рём ; М. : Мир, 2000. – 469 с., ил. –
18. Библиогр.: с. 286–292. – Перевод изд.: Taschenatlas der Biochemie / Jan Koolman and KlausHeinrich
19. Röhm. New York. – 7000 экз. – ISBN 5–03–003304–1 (в пер.).
20. Joseph-McCarthy, D. Computational approaches to structure-based ligand design / D. JosephMcCarthy
21. // Pharmacology & Therapeutics. – 1999. – Vol. 84. – Р. 179–191.
22. Espinoza-Fonseca, L.M. Targeting MDM2 by the small molecule RITA: towards the
23. development of new multi-target drugs against cancer / L. M. Espinoza-Fonseca // Theor. Biol. and
24. Medical Modelling. – 2005. – Vol. 2. – Р. 38.
25. Jenwitheesuk, E. Improved prediction of HIV-1 protease-inhibitor binding energies by
26. molecular dynamics simulations / E. Jenwitheesuk, R. Samudrala // BMC Structural Biology. – 2003.
27. – Vol. 3. – Р. 2.
28. Complement C1q-target proteins recognition is inhibited by electric moment effectors / L. T.
29. Roumenina, S. V. Bureeva, A. Kantardjiev, D. Karlinsky, J. E. Andia-Pravdivy, R. Sim, A. P. Kaplun,
30. M. E. Popov, U. Kishore, B. P. Atanasov // J. Mol. Recognit. – 2007. – Vol. 20. – P. 1–11.
31. Hetenyi, C. Efficient docking of peptides without prior knowledge of the binding site / C.
32. Hetenyi, D. van der Spoel // J. Protein Sci. – 2002. – Vol. 11. – P. 1729–1737.
33. Goodsell, D.S. Automated docking of substrates to proteins by simulated annealing / D. S.
34. Goodsell, A. J. Olson // Proteins: Structure, Function, and Genetics. – 1990. – Vol. 8. – P. 195–202.
35. Distributed automated docking of flexible ligands to proteins: parallel applications of
36. Autodock / G. M. Morris, D. S. Goodsell, R. Huey, A. J. Olson // J. Computer-Aided Mol. Design. –
37. – 2.4. 10. – P. 293–304.
38. Automated docking using Lamarckian genetic algorithm and an empirical binding free energy
39. function / G. M. Morris, D. S. Goodsell, R. S. Halliday, R. Huey, W. E. Hart, R. K. Belew, A.J. Olson
40. // J. Comp. Chem. – 1998. – Vol. 19. – P. 1639–1662.
41. Лесовая, Е.А. Терапия раковых заболеваний при помощи направленной активации
42. комплемента / Е. А. Лесовая, А. П. Каплун // Росс. биотерапевт. журн. – 2008. – №3. – С. 13–19.
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.)
Views: 73
Email this article 