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Pregled bibliografske jedinice broj: 1059680

DFT Calculations and POM Analyses of Cytotoxicity of Some Flavonoids from Aerial Parts of Cupressus sempervirens: Docking and Identification of Pharmacophore Sites


El-Sharkawy, Eman R.; Almalki, Faisal; Hadda, Taibi Ben; Rastija, Vesna; Lafridi, Hind; Zgou, Hsaine
DFT Calculations and POM Analyses of Cytotoxicity of Some Flavonoids from Aerial Parts of Cupressus sempervirens: Docking and Identification of Pharmacophore Sites // Bioorganic chemistry, 100 (2020), 103850, 9 doi:.org/10.1016/j.bioorg.2020.103850 (međunarodna recenzija, članak, znanstveni)


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Naslov
DFT Calculations and POM Analyses of Cytotoxicity of Some Flavonoids from Aerial Parts of Cupressus sempervirens: Docking and Identification of Pharmacophore Sites
(DFT Calculations and POM Analyses of Cytotoxicity of Some Flavonoids from Aerial Parts of Cupressus sempervirens: Docking and Identification of Pharmacophore Sites)

Autori
El-Sharkawy, Eman R. ; Almalki, Faisal ; Hadda, Taibi Ben ; Rastija, Vesna ; Lafridi, Hind ; Zgou, Hsaine

Izvornik
Bioorganic chemistry (0045-2068) 100 (2020); 103850, 9

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Cupressus sempervirens ; polyphenols ; cytotoxic activity ; Density functional theory (DFT) ; Petra/Osiris/Molinspiration (POM) ; docking analyses

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija



POVEZANOST RADA


Ustanove
Fakultet agrobiotehničkih znanosti Osijek

Profili:

Avatar Url Vesna Rastija (autor)

Citiraj ovu publikaciju

El-Sharkawy, Eman R.; Almalki, Faisal; Hadda, Taibi Ben; Rastija, Vesna; Lafridi, Hind; Zgou, Hsaine
DFT Calculations and POM Analyses of Cytotoxicity of Some Flavonoids from Aerial Parts of Cupressus sempervirens: Docking and Identification of Pharmacophore Sites // Bioorganic chemistry, 100 (2020), 103850, 9 doi:.org/10.1016/j.bioorg.2020.103850 (međunarodna recenzija, članak, znanstveni)
El-Sharkawy, E., Almalki, F., Hadda, T., Rastija, V., Lafridi, H. & Zgou, H. (2020) DFT Calculations and POM Analyses of Cytotoxicity of Some Flavonoids from Aerial Parts of Cupressus sempervirens: Docking and Identification of Pharmacophore Sites. Bioorganic chemistry, 100, 103850, 9 doi:.org/10.1016/j.bioorg.2020.103850.
@article{article, year = {2020}, pages = {9}, DOI = {doi.org/10.1016/j.bioorg.2020.103850}, chapter = {103850}, keywords = {Cupressus sempervirens, polyphenols, cytotoxic activity, Density functional theory (DFT), Petra/Osiris/Molinspiration (POM), docking analyses}, journal = {Bioorganic chemistry}, doi = {doi.org/10.1016/j.bioorg.2020.103850}, volume = {100}, issn = {0045-2068}, title = {DFT Calculations and POM Analyses of Cytotoxicity of Some Flavonoids from Aerial Parts of Cupressus sempervirens: Docking and Identification of Pharmacophore Sites}, keyword = {Cupressus sempervirens, polyphenols, cytotoxic activity, Density functional theory (DFT), Petra/Osiris/Molinspiration (POM), docking analyses}, chapternumber = {103850} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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