| Title (english) | Structural modifications introduced by NS2B cofactor binding to the NS3 protease of the Kyasanur forest disease virus |
| Author | Jurica Novak Department of Biotechnology, University of Rijeka, Croatia |
| Collaborator | Shivananda Kandagalla (Researcher) South Ural State University |
| Scientific / art field, discipline and subdiscipline | NATURAL SCIENCES Chemistry Theoretical Chemistry |
| Abstract (english) | 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. |
| Methods (english) | 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 |
| Keywords (english) | |
| Language | english |
| URN:NBN | urn:nbn:hr:193:208603 |
| Publication | 2022-11-15 |
| Available | 2023-01-01 |
| Geolocation | Croatia |
| Publisher | Odjel za biotehnologiju Department of Biotechnology |
| Access conditions | Open access |
| Terms of use |  |
| Created on | 2022-11-15 13:01:31 |
