2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (597-600)
АУТОР(И) / AUTHOR(S): Draginja Radošević, Kristina Stevanović, Vladimir Perović, Sanja Glišić
Е-АДРЕСА / E-MAIL: draga@vin.bg.ac.rs
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DOI: 10.46793/ICCBI23.597R
САЖЕТАК / ABSTRACT:
The occurrence of metabolic syndrome, which includes several chronic severe diseases such as cardiovascular disease, dyslipidemia, hypertension, stroke, and type 2 diabetes mellitus, is becoming a serious public health concern on a global scale. Peroxisome proliferator-activated receptor alpha (PPARα) is a ligand-activated transcription factor that are members of the nuclear hormone receptor superfamily. PPARα plays a crucial function in regulating the expression of genes involved in fatty acid beta-oxidation and glucose homeostasis, making it a potential drug target for treating metabolic syndrome. In experimental models, several coumarins, such as graphene, ostiole, and interruption B, have been found to activate PPARα. In this study, we focus our attention on exogenous natural ligands known as coumarins. Using in silico screening, we searched for the most promising coumarin candidates from the Chemical Synthesis Database. Using a combination of ligand-based virtual screening and molecular docking, we identified (E)-3-[(2-oxo-chromen-3-yl)-methyleneamino]-acrylaldehyde as the most favorable candidate PPARα agonist and proposed it for subsequent experimental testing.
КЉУЧНЕ РЕЧИ / KEYWORDS:
PPARα, agonists, coumarins, virtual screening, molecular docking
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