2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (475-478)
АУТОР(И) / AUTHOR(S): Nikola V. Nedeljković, Vladimir D. Dobričić, Marina Ž. Vesović, Ana S. Živanović, Gordana P. Radić, Zorica B. Vujić, Miloš V. Nikolić
Е-АДРЕСА / E-MAIL: nikola.nedeljkovic@medf.kg.ac.rs
DOI: 10.46793/ICCBI23.475N
САЖЕТАК / 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.
КЉУЧНЕ РЕЧИ / KEYWORDS:
naproxen, thiourea, OEDocking, COX-2, 5-LOX
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