In silico estimation of COX-2 and 5-LOX inhibitory potential of some novel thiourea derivatives of naproxen
Аутори
Nedeljković, NikolaDobričić, Vladimir
Vesović, Marina
Živanović, Ana
Radić, Gordana
Vujić, Zorica
Nikolić, Miloš
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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 hydrog...en bonds with the active site of 5-LOX.
Кључне речи:
naproxen / thiourea / OEDocking / COX-2 / 5-LOXИзвор:
2nd International Conference on Chemo and BioInformatics ICCBIKG 2023, September 28 - 29th, 2023, Kragujevac, Serbia, Book of Proceedings, 2023, 475-478Издавач:
- Institute for Information Technologies, University of Kragujevac, Serbia
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200111 (Универзитет у Крагујевцу, Медицински факултет) (RS-MESTD-inst-2020-200111)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200161 (Универзитет у Београду, Фармацеутски факултет) (RS-MESTD-inst-2020-200161)
Институција/група
PharmacyTY - CONF AU - Nedeljković, Nikola AU - Dobričić, Vladimir AU - Vesović, Marina AU - Živanović, Ana AU - Radić, Gordana AU - Vujić, Zorica AU - Nikolić, Miloš PY - 2023 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5475 AB - 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. PB - Institute for Information Technologies, University of Kragujevac, Serbia C3 - 2nd International Conference on Chemo and BioInformatics ICCBIKG 2023, September 28 - 29th, 2023, Kragujevac, Serbia, Book of Proceedings T1 - In silico estimation of COX-2 and 5-LOX inhibitory potential of some novel thiourea derivatives of naproxen SP - 475 EP - 478 DO - 10.46793/ICCBI23.475N ER -
@conference{ author = "Nedeljković, Nikola and Dobričić, Vladimir and Vesović, Marina and Živanović, Ana and Radić, Gordana and Vujić, Zorica and Nikolić, Miloš", year = "2023", 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.", publisher = "Institute for Information Technologies, University of Kragujevac, Serbia", journal = "2nd International Conference on Chemo and BioInformatics ICCBIKG 2023, September 28 - 29th, 2023, Kragujevac, Serbia, Book of Proceedings", title = "In silico estimation of COX-2 and 5-LOX inhibitory potential of some novel thiourea derivatives of naproxen", pages = "475-478", doi = "10.46793/ICCBI23.475N" }
Nedeljković, N., Dobričić, V., Vesović, M., Živanović, A., Radić, G., Vujić, Z.,& Nikolić, M.. (2023). In silico estimation of COX-2 and 5-LOX inhibitory potential of some novel thiourea derivatives of naproxen. in 2nd International Conference on Chemo and BioInformatics ICCBIKG 2023, September 28 - 29th, 2023, Kragujevac, Serbia, Book of Proceedings Institute for Information Technologies, University of Kragujevac, Serbia., 475-478. https://doi.org/10.46793/ICCBI23.475N
Nedeljković N, Dobričić V, Vesović M, Živanović A, Radić G, Vujić Z, Nikolić M. In silico estimation of COX-2 and 5-LOX inhibitory potential of some novel thiourea derivatives of naproxen. in 2nd International Conference on Chemo and BioInformatics ICCBIKG 2023, September 28 - 29th, 2023, Kragujevac, Serbia, Book of Proceedings. 2023;:475-478. doi:10.46793/ICCBI23.475N .
Nedeljković, Nikola, Dobričić, Vladimir, Vesović, Marina, Živanović, Ana, Radić, Gordana, Vujić, Zorica, Nikolić, Miloš, "In silico estimation of COX-2 and 5-LOX inhibitory potential of some novel thiourea derivatives of naproxen" in 2nd International Conference on Chemo and BioInformatics ICCBIKG 2023, September 28 - 29th, 2023, Kragujevac, Serbia, Book of Proceedings (2023):475-478, https://doi.org/10.46793/ICCBI23.475N . .