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In silico estimation of COX-2 and 5-LOX inhibitory potential of some novel thiourea derivatives of naproxen
dc.creator | Nedeljković, Nikola | |
dc.creator | Dobričić, Vladimir | |
dc.creator | Vesović, Marina | |
dc.creator | Živanović, Ana | |
dc.creator | Radić, Gordana | |
dc.creator | Vujić, Zorica | |
dc.creator | Nikolić, Miloš | |
dc.date.accessioned | 2024-01-18T09:34:18Z | |
dc.date.available | 2024-01-18T09:34:18Z | |
dc.date.issued | 2023 | |
dc.identifier.isbn | 978-86-82172-02-4 | |
dc.identifier.uri | https://farfar.pharmacy.bg.ac.rs/handle/123456789/5475 | |
dc.description.abstract | Design of dual COX-2/5-LOX inhibitors can be considered an adequate approach in the development of new anti-inflammatory drugs with less pronounced side effects. The aim of the present research was to examine the binding potential of the seven newly designed thiourea derivatives of naproxen towards COX-2 and 5-LOX. The binding analysis of ligand conformations was performed by OEDocking 3.2.0.2 software. The binding potential assessment revealed that thiourea derivatives of naproxen exhibited a comparable binding affinity as naproxen towards COX-2. The highest number of key binding interactions with 5-LOX was formed by compound 5, whereas compound 6 established the most stable complex (-9.29 kcal/mol). According to the obtained results, derivatives 5 and 6 can be considered as dual COX-2/5-LOX inhibitors with potential anti-inflammatory activity. However, none of the investigated compounds were able to form three hydrogen bonds with the binding site of COX-2, as well as three key hydrogen bonds with the active site of 5-LOX. | sr |
dc.language.iso | en | sr |
dc.publisher | Institute for Information Technologies, University of Kragujevac, Serbia | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200111/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200161/RS// | sr |
dc.rights | openAccess | sr |
dc.source | 2nd International Conference on Chemo and BioInformatics ICCBIKG 2023, September 28 - 29th, 2023, Kragujevac, Serbia, Book of Proceedings | sr |
dc.subject | naproxen | sr |
dc.subject | thiourea | sr |
dc.subject | OEDocking | sr |
dc.subject | COX-2 | sr |
dc.subject | 5-LOX | sr |
dc.title | In silico estimation of COX-2 and 5-LOX inhibitory potential of some novel thiourea derivatives of naproxen | sr |
dc.type | conferenceObject | sr |
dc.rights.license | ARR | sr |
dc.citation.spage | 475 | |
dc.citation.epage | 478 | |
dc.identifier.doi | 10.46793/ICCBI23.475N | |
dc.identifier.fulltext | http://farfar.pharmacy.bg.ac.rs/bitstream/id/15277/In_silico_estimation_pub_2023.pdf | |
dc.type.version | publishedVersion | sr |