2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (601-604)
АУТОР(И) / AUTHOR(S): Kristina Stevanović, Draginja Radošević, Vladimir Perović, Sanja Glišić
Е-АДРЕСА / E-MAIL: kristina.stevanovic@vin.bg.ac.rs
DOI: 10.46793/ICCBI23.601S
САЖЕТАК / ABSTRACT:
In treating atherosclerosis and dyslipidemia, peroxisome proliferator-activated receptor alpha (PPARα) has been recognized as an interesting drug target. It is a ligand-activated transcriptional factor that controls genes involved in lipid metabolism regulation. The discovery of natural PPARα agonists may open new perspectives in its targeting. For several terpenoid molecules, it has been shown that they potentially activate PPARα. Linalool is a terpenoide molecule for which the PPARα antagonistic effect has been demonstrated in vivo. Here, we focused on searching for new terpenoid PPARα agonist candidates by proposing a simple theoretical criterion for fast virtual screening of TeroKit database. After in silico screening by using the EIIP/AQVN filter and through filtering of candidate compounds by ligand based virtual screening, natural monoterpenoid alcohol geraniol was selected as a promising candidate. Further, molecular docking was conducted to investigate its potential activation mechanisms, along with the reference molecule linalool. Despite observing low binding energies, the molecular docking results revealed potential insights into activation mechanisms of geraniol as well as reference molecule linalool.
КЉУЧНЕ РЕЧИ / KEYWORDS:
PPARα, lipid metabolism, terpenoids, virtual screening, molecular docking
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