Novak, J. (2022). Structural modifications introduced by NS2B cofactor binding to the NS3 protease of the Kyasanur forest disease virus [Skup podataka]. https://urn.nsk.hr/urn:nbn:hr:193:208603.
Novak, Jurica. Structural modifications introduced by NS2B cofactor binding to the NS3 protease of the Kyasanur forest disease virus. Odjel za biotehnologiju, 2022. 04.09.2024. https://urn.nsk.hr/urn:nbn:hr:193:208603.
Novak, Jurica. 2022. Structural modifications introduced by NS2B cofactor binding to the NS3 protease of the Kyasanur forest disease virus. Odjel za biotehnologiju. https://urn.nsk.hr/urn:nbn:hr:193:208603.
Novak, J. 2022. Structural modifications introduced by NS2B cofactor binding to the NS3 protease of the Kyasanur forest disease virus. Odjel za biotehnologiju. [Online]. [Citirano 04.09.2024.]. Preuzeto s: https://urn.nsk.hr/urn:nbn:hr:193:208603.
Novak J. Structural modifications introduced by NS2B cofactor binding to the NS3 protease of the Kyasanur forest disease virus. [Internet]. Odjel za biotehnologiju: , HR; 2022, [pristupljeno 04.09.2024.] Dostupno na: https://urn.nsk.hr/urn:nbn:hr:193:208603.
J. Novak, Structural modifications introduced by NS2B cofactor binding to the NS3 protease of the Kyasanur forest disease virus, Odjel za biotehnologiju, 2022. Citirano: 04.09.2024. Dostupno na: https://urn.nsk.hr/urn:nbn:hr:193:208603.
Naslov (engleski)
Structural modifications introduced by NS2B cofactor binding to the NS3 protease of the Kyasanur forest disease virus
Autor
Jurica Novak Department of Biotechnology, University of Rijeka, Croatia
Suradnik
Shivananda Kandagalla (Researcher) South Ural State University
Znanstveno / umjetničko područje, polje i grana
PRIRODNE ZNANOSTI Kemija Teorijska kemija
Sažetak (engleski)
Kyasanur Forest Disease virus (KFDV), a neglected human pathogenic virus, is a Flavivirus that causes severe hemorrhagic fever in humans. To develop a new antiviral therapy against KFDV, we focused on the nonstructural proteins NS2B and NS3 of KFDV which are responsible for serine protease activity. The structure of the NS2B/NS3 protease of KFDV using AlphaFold was created and molecular dynamics (MD) simulations with and without NS2B cofactor were performed to investigate structural rearrangements due to cofactor binding and to identify alternative allosteric sites. 100 ns MD simulations for the top 4 hit molecules confirmed the stability of the allosteric complexes.
Metodologija (engleski)
Detailed protocol used for MD simulation is described in 'Structural modifications introduced by NS2B cofactor binding to the NS3 protease of the Kyasanur forest disease virus', Ticks and Tick-borne Diseases