Search for new inhibitors of protein kinase signaling pathways using molecular dynamics and molecular docking methods
Автор: Glushko A.A., Kodonidi I.P., Frantsiyants E.M., Kaplieva I.V., Chiryapkin A.S., Sergienko E.V.
Журнал: Cardiometry @cardiometry
Рубрика: Conference proceedings
Статья в выпуске: 29, 2023 года.
Бесплатный доступ
The development of new therapeutic strategies for the treatment of various diseases associated with impaired protein kinase activity is one of the most urgent tasks in modern medicine. The search for new protein kinase inhibitors is an effective approach in the struggle against cancer. However, the existing protein kinase inhibitors may have limitations in their effectiveness or may produce undesired side effects. Therefore, the development of new methods for searching for new inhibitors, which should be more effective and safe, is a topical issue. One of the promising areas is the use of molecular modeling to search for new protein kinase inhibitors.
Protein kinase inhibitors, automated molecular docking, molecular dynamics, simulation, convolutional neural networks
Короткий адрес: https://sciup.org/148327379
IDR: 148327379 | DOI: 10.18137/cardiometry.2023.29.conf.7
Список литературы Search for new inhibitors of protein kinase signaling pathways using molecular dynamics and molecular docking methods
- Glushko, A. A. Study of ligand-receptor interaction using the molecular dynamics method / A.A. Glushko. Kazan: Limited Liability Company Buk, 2022. 174 p. EDN: OKAPTX
- Morris G.M., et al. AutoDock4 and AutoDock- Tools4: Automated docking with selective receptor flexibility. Journal of computational chemistry. - 2009. - V. 30,16. - P. 2785-2791.
- Santos-Martins D., et al. Accelerating AutoDock4 with GPUs and Gradient-Based Local Search. Journal of Chemical Theory and Computation.-2021. - V. 17 (2). - P. 1060-1073.
- McNutt A.T., et al. GNINA 1.0: molecular docking with deep learning. J. Cheminform. - 2021. V. 13(1). P. 43. doi.
- Li C. et al. Analyses on Performance of Gromacs in Hybrid MPI+OpenMP+CUDA Cluster. IEEE Intl Conf on High Performance Computing and Communications, 2014 IEEE 6th Intl Symp on Cyberspace Safety and Security, 2014 IEEE 11th Intl Conf on Embedded Software and Syst (HPCC,CSS,ICESS). - 2014.- P. 904-911.
- Bekker H., et al. Gromacs: A parallel computer for molecular dynamics simulations. Physics computing 92. Edited by R.A. de Groot and J. Nadrchal. World Scientific, Singapore.-1993. - P. 252-256.
- Study of binding of inhibitor molecules to the active site of protein kinases by method of molecular dynamics / A. A. Glushko, I. P. Kodonidi, A. S. Chiryapkin [et al.] // Cardiometry. - 2022. - No. 24. - P. 24-26.
