Flavivirus Reproduction Inhibitors
- Molecular dynamics simulations of flavivirus envelope proteins, analysis of intrinsic determinants of virion properties
- Design of small molecule antiviral compounds against tick-borne encephalitis, dengue fever, and other diseases caused by flaviviruses
Flaviviruses are the cause of dangerous infectious diseases such as dengue fever, West Nile fever, yellow fever and tick-borne encephalitis.
Based on the virtual screening results, we have developed small molecule compounds having record activity against tick-borne encephalitis virus (IC50 0.07 uM).
Publications
- K. N. Sedenkova, E. V. Dueva, E. B. Averina, Y. K. Grishin, D. I. Osolodkin, L. I. Kozlovskaya, V. A. Palyulin, E. N. Savelyev, B. S. Orlinson, I. A. Novakov, G. M. Butov, T. S. Kuznetsova, G. G. Karganova, N. S. Zefirov. Synthesis and Assessment of 4-Aminotetrahydroquinazoline Derivatives as Tick-Borne Encephalitis Virus Reproduction Inhibitors. Organic & Biomolecular Chemistry, 2015, 13, 3406?3415.
- E. V. Dueva, D. I. Osolodkin, L. I. Kozlovskaya, V. A. Palyulin, V. M. Pentkovski, N. S. Zefirov. Interaction of Flaviviruses with Reproduction Inhibitors Binding in ?-OG Pocket: Insights from Molecular Dynamics Simulations. Molecular Informatics, 2014, 33, 695?708.
- D. I. Osolodkin, L. I. Kozlovskaya, E. V. Dueva, V. V. Dotsenko, Y. V. Rogova, K. A. Frolov, S. G. Krivokolysko, E. G. Romanova, A. S. Morozov, G. G. Karganova, V. A. Palyulin, V. M. Pentkovski, N. S. Zefirov. Inhibitors of Tick-Borne Flavivirus Reproduction from Structure-Based Virtual Screening. ACS Medicinal Chemistry Letters, 2013, 4, 869?874.
- D. I. Osolodkin, L. I. Kozlovskaya, V. A. Palyulin, V. M. Pentkovski, G. G. Karganova, N. S. Zefirov. A Molecular Model and Monte Carlo Simulation of Flavivirus Envelope Building Block. Biochemical and Biophysical Research Communications, 2012, 425, 207?211.
- L. I. Kozlovskaya, D. I. Osolodkin, A. S. Shevtsova, L. I. Romanova, Y. V. Rogova, T. I. Dzhivanian, V. N. Lyapustin, G. P. Pivanova, A. P. Gmyl, V. A. Palyulin, G. G. Karganova. GAG-Binding Variants of Tick-Borne Encephalitis Virus. Virology, 2010, 398, 262?272.