Homology modeling of the orthoflavivirus NS1 protein for virtual screening of potential ligands
Fomina A.D.1, Palyulin V.A.2, Osolodkin D.I.3
1. Chumakov Federal Scientific Center for Research and Development of Immune-and-Biological Products of Russian Academy of Sciences (Institute of Poliomyelitis), Moscow, Russia; Department of Chemistry, Lomonosov Moscow State University, Moscow, Russia 2. Department of Chemistry, Lomonosov Moscow State University, Moscow, Russia 3. Chumakov Federal Scientific Center for Research and Development of Immune-and-Biological Products of Russian Academy of Sciences (Institute of Poliomyelitis), Moscow, Russia; Institute of Translational Medicine and Biotechnology, Sechenov First Moscow State Medical University, Moscow, Russia
The orthoflavivirus NS1 protein is a relatively understudied target for the design of broad-spectrum anti-orthoflaviviral drugs. Currently, the NS1 protein structures of tick-borne orthoflaviviruses have not been published yet, but these structures can be modelled by homology, thus generating a large amount of structural data. We performed homology modelling of the NS1 protein structures of epidemiologically significant orthoflaviviruses and analysed the possibility of using these models in ensemble docking-based virtual screening. The limitations of the method and the importance of separating the models based on the vector organism when selecting an ensemble have been demonstrated.
Fomina A.D., Palyulin V.A., Osolodkin D.I. (2024) Homology modeling of the orthoflavivirus NS1 protein for virtual screening of potential ligands. Biomeditsinskaya Khimiya, 70(6), 456-468.
Fomina A.D. et al. Homology modeling of the orthoflavivirus NS1 protein for virtual screening of potential ligands // Biomeditsinskaya Khimiya. - 2024. - V. 70. -N 6. - P. 456-468.
Fomina A.D. et al., "Homology modeling of the orthoflavivirus NS1 protein for virtual screening of potential ligands." Biomeditsinskaya Khimiya 70.6 (2024): 456-468.
Fomina, A. D., Palyulin, V. A., Osolodkin, D. I. (2024). Homology modeling of the orthoflavivirus NS1 protein for virtual screening of potential ligands. Biomeditsinskaya Khimiya, 70(6), 456-468.
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