prikaz prve stranice dokumenta Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking
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Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking
Journal of biomolecular structure & dynamics, (2021); https://doi.org/10.1080/07391102.2021.1990131
Kandagalla, Shivananda; Novak, Jurica; Shekarappa, Sharath Belenahalli; Grishina, Maria A; Potemkin, Vladimir A; Kumbar, Bhimanagoud

Citirajte ovaj rad

Kandagalla, S., Novak, J., Shekarappa, S. B., Grishina, M. A., Potemkin, V. A. i Kumbar, B. (2021). Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking. Journal of biomolecular structure & dynamics. doi: 10.1080/07391102.2021.1990131

Kandagalla, Shivananda, et al. "Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking." Journal of biomolecular structure & dynamics, 2021. https://doi.org/10.1080/07391102.2021.1990131

Kandagalla, Shivananda, Jurica Novak, Sharath Belenahalli Shekarappa, Maria A Grishina, Vladimir A Potemkin i Bhimanagoud Kumbar. "Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking." Journal of biomolecular structure & dynamics (2021). https://doi.org/10.1080/07391102.2021.1990131

Kandagalla, S., et al. (2021) 'Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking', Journal of biomolecular structure & dynamics. doi: 10.1080/07391102.2021.1990131

Kandagalla S, Novak J, Shekarappa SB, Grishina MA, Potemkin VA, Kumbar B. Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking. Journal of biomolecular structure & dynamics [Internet]. 18.10.2021. [pristupljeno 09.12.2024.]. doi: 10.1080/07391102.2021.1990131

S. Kandagalla, J. Novak, S. B. Shekarappa, M. A. Grishina, V. A. Potemkin i B. Kumbar, "Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking", Journal of biomolecular structure & dynamics, Listopad 2021. [Online]. Dostupno na: https://urn.nsk.hr/urn:nbn:hr:193:878070. [Citirano: 09.12.2024.]

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Podaci o radu
Naslov (engleski)Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking
AutorShivananda Kandagalla
AutorJurica Novak
AutorSharath Belenahalli Shekarappa
AutorMaria A Grishina
AutorVladimir A Potemkin
AutorBhimanagoud Kumbar
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 (KFD) is a tick-borne, neglected tropical disease, caused by KFD virus (KFDV) which belongs to Flavivirus (Flaviviridae family). This emerging viral disease is a major threat to humans. Currently, vaccination is the only controlling method against the KFDV, and its effectiveness is very low. An effective control strategy is required to combat this emerging tropical disease using the existing resources. In this regard, in silico drug repurposing method offers an effective strategy to find suitable antiviral drugs against KFDV proteins. Drug repurposing is an effective strategy to identify new use for approved or investigational drugs that are outside the scope of their initial usage and the repurposed drugs have lower risk and higher safety compared to de novo developed drugs, because their toxicity and safety issues are profoundly investigated during the preclinical trials in human/other models. In the present work, we evaluated the effectiveness of the FDA approved and natural compounds against KFDV proteins using in silico molecular docking and molecular simulations. At present, no experimentally solved 3D structures for the KFD viral proteins are available in Protein Data Bank and hence their homology model was developed and used for the analysis. The present analysis successfully developed the reliable homology model of NS3 of KFDV, in terms of geometry and energy contour. Further, in silico molecular docking and molecular dynamics simulations successfully presented four FDA approved drugs and one natural compound against the NS3 homology model of KFDV.
Ključne riječi (engleski)
Jezikengleski
Vrsta publikacijeZnanstveni rad - Izvorni znanstveni rad
Status objavePrihvaćen za objavljivanje
Vrsta recenzijeRecenziran - međunarodna recenzija
Verzija publikacijeZavršna verzija rukopisa prihvaćena za objavljivanje (postprint)
Naslov časopisaJournal of biomolecular structure & dynamics
p-ISSN0739-1102
DOIhttps://doi.org/10.1080/07391102.2021.1990131
URN:NBNurn:nbn:hr:193:878070
Datum objave elektroničkog izdanja2021-10-18
URL dokumentahttp://bib.irb.hr/1175028
Vrsta resursaTekst
Prava pristupaOtvoreni pristup
Datum isteka embarga: 2024-01-01
Uvjeti korištenjaIkona licence Zaštićeno autorskim pravom.
Datum i vrijeme pohrane2022-09-02 13:07:18