DFT calculations and POM analyses of cytotoxicity of some flavonoids from aerial Parts of Cupressus sempervirens: Docking and identification of pharmacophore sites (CROSBI ID 277954)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
El-Sharkawy, Eman R. ; Almalki, Faisal ; Hadda, Taibi Ben ; Rastija, Vesna ; Lafridi, Hind ; Zgou, Hsaine
engleski
DFT calculations and POM analyses of cytotoxicity of some flavonoids from aerial Parts of Cupressus sempervirens: Docking and identification of pharmacophore sites
Two known polyphenols named apigenin 7-O-β-D- glucopyranoside (S1) and querctine-3-O- glucoside (S2), along with another two new compounds apigenin 4'-geranyl-8-glucopyranosyl- 7-O-α- glucopyranoside (S3) and apigenin 4'- pernyl-8- glucopyranosyl -7-O-α-glucopyranoside (S4), were isolated from the leaves of Cupressus sempervirens. Structure elucidation of the isolated polyphenols was established on the basis of detailed spectroscopic analysis like 1D and 2D NMR analyses including 1H NMR, 13C NMR, COSY, DEPT, HMQC, UV, and Electron Spray Ionization Mass Spectroscopy (ESI-MS). Density Functional Theory (DFT) of computational, Petra/Osiris/Molinspiration (POM), and docking analyses methods were applied in the structural validation of new isolated compounds. The isolated compounds S1- S4 showed significant cytotoxicity against human hepatocellular liver carcinoma HepG2 cells, MCF-7, HC116 and A549.
Cupressus sempervirens ; polyphenols ; cytotoxic activity ; Density functional theory (DFT) ; Petra/Osiris/Molinspiration (POM) ; docking analyses
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Podaci o izdanju
100
2020.
103850
9
objavljeno
0045-2068
1090-2120
doi.org/10.1016/j.bioorg.2020.103850