prikaz prve stranice dokumenta Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus
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Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus
International Journal of Molecular Sciences, 24 (2023), 13; 10907. https://doi.org/10.3390/ijms241310907
Kandagalla, Shivananda; Kumbar, Bhimanagoud; Novak, Jurica

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Kandagalla, S., Kumbar, B. i Novak, J. (2023). Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus. International Journal of Molecular Sciences, 24. (13). doi: 10.3390/ijms241310907

Kandagalla, Shivananda, et al. "Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus." International Journal of Molecular Sciences, vol. 24, br. 13, 2023. https://doi.org/10.3390/ijms241310907

Kandagalla, Shivananda, Bhimanagoud Kumbar i Jurica Novak. "Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus." International Journal of Molecular Sciences 24, br. 13 (2023). https://doi.org/10.3390/ijms241310907

Kandagalla, S., Kumbar, B. i Novak, J. (2023) 'Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus', International Journal of Molecular Sciences, 24(13). doi: 10.3390/ijms241310907

Kandagalla S, Kumbar B, Novak J. Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus. International Journal of Molecular Sciences [Internet]. 30.06.2023. [pristupljeno 24.03.2025.];24(13). doi: 10.3390/ijms241310907

S. Kandagalla, B. Kumbar i J. Novak, "Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus", International Journal of Molecular Sciences, vol. 24, br. 13, Lipanj 2023. [Online]. Dostupno na: https://urn.nsk.hr/urn:nbn:hr:193:431853. [Citirano: 24.03.2025.]

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Naslov (engleski)Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus
AutorShivananda Kandagalla https://orcid.org/0000-0003-4540-3500
AutorBhimanagoud Kumbar https://orcid.org/0000-0002-9980-3246
AutorJurica Novak https://orcid.org/0000-0001-5744-6677
Autorova ustanovaSveučilište u Rijeci
(Fakultet biotehnologije i razvoja lijekova)
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. KFDV is transmitted to humans by the bite of the hard tick (Haemaphysalis spinigera), which acts as a reservoir of KFDV. The recent expansion of the endemic area of KFDV is of concern and requires the development of new preventive measures against KFDV. Currently, there is no antiviral therapy against KFDV, and the existing vaccine has limited efficacy. To... Više 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. Viral proteases have shown to be suitable therapeutic targets in the development of antiviral drugs against many diseases. However, success has been limited in flaviviruses, mainly because of the important features of the active site, which is flat and highly charged. In this context, the present study focuses on the dynamics of NS2B and NS3 to identify potential allosteric sites in the NS2B/NS3 protease of KDFV. To our knowledge, there are no reports on the dynamics of NS2B and NS3 in KFDV, and the crystal structure of the NS2B/NS3 protease of KFDV has not yet been solved. Overall, we created the structure of the NS2B/NS3 protease of KFDV using AlphaFold and performed molecular dynamics simulations with and without NS2B cofactor to investigate structural rearrangements due to cofactor binding and to identify alternative allosteric sites. The identified allosteric site is promising due to its geometric and physicochemical properties and druggability and can be used for new drug development. The applicability of the proposed allosteric binding sites was verified for the best-hit molecules from the virtual screening and MD simulations. Sakrij dio sažetka
Ključne riječi (engleski)
Jezikengleski
Vrsta publikacijeZnanstveni rad - Izvorni znanstveni rad
Status objaveObjavljen
Vrsta recenzijeRecenziran - međunarodna recenzija
Verzija publikacijeObjavljena verzija rada (izdavačev PDF)
Naslov časopisaInternational Journal of Molecular Sciences
Brojčani podacivol. 24, br. 13, 10907
BPC665,27 EUR
p-ISSN1661-6596
e-ISSN1422-0067
DOIhttps://doi.org/10.3390/ijms241310907
URN:NBNurn:nbn:hr:193:431853
Datum objave publikacije2023-06-30
ProjektŠifra: uniri-mladi-prirod-22-8
Naziv (hrvatski): Prenamjena lijekova protiv virusnih hemoragijskih groznica
Voditelj: Jurica Novak
Pravna nadležnost: Hrvatska
Financijer: UniRi
URL dokumentahttps://www.mdpi.com/1422-0067/24/13/10907
Vrsta resursaTekst
Prava pristupaOtvoreni pristup
Uvjeti korištenjaIkona licence Zaštićeno autorskim pravom.
Datum i vrijeme pohrane2023-07-03 10:25:56
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