Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/9072
Title: Ligand-based virtual screening and molecular docking of two cytotoxic compounds isolated from Papaver lacerum
Authors: Bayazeid, Omer
Bedir, Erdal
Yalçın, Funda N.
Keywords: Papaver somniferum L.
Cytotoxicity
In silico analysis
Molecular docking
Issue Date: 2019
Publisher: Elsevier Ltd.
Abstract: This study revealed that the Papaver lacerum extract strongly inhibited HeLa cell proliferation, resulting in 13% cell viability. As a result of phytochemical studies, one known compound, Tyrosol-1-O-beta-xylopyranosyl-(1 -> 6)-O-beta-glucopyranoside) (I), and one new compound, 5-O-(6-O-alpha-rhamnopyronosyl-beta-glucopyronosyl) mevalonic acid (II), were isolated. Compounds I and II were found to possess a moderate cytotoxic effect with an IC50 of 66.4 mu M (p < 0.0001) and 54 mu M (p < 0.0001), respectively. The ligand-based virtual screening technique was used to reveal the possible molecular target of compounds I and II. The molecular target was identified as protein-tyrosine kinase Syk for compound I, and aldo-keto reductase family-1 for compound II. Molecular docking was used to assess the binding affinity of the compounds with the targets obtained from ligand-based virtual screening.
Description: WOS: 000461363900006
URI: https://doi.org/10.1016/j.phytol.2019.01.007
https://hdl.handle.net/11147/9072
ISSN: 1876-7486
1874-3900
Appears in Collections:Bioengineering / Biyomühendislik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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