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Isolation, spectroscopic characterization, X-ray, theoretical studies as well as in vitro cytotoxicity of Samarcandin

Ghoran, S.H. and Atabaki, V. and Babaei, E. and Olfatkhah, S.R. and Dusek, M. and Eigner, V. and Soltani, A. and Khalaji, A.D. (2016) Isolation, spectroscopic characterization, X-ray, theoretical studies as well as in vitro cytotoxicity of Samarcandin. Bioorganic Chemistry, 66. pp. 27-32.

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Abstract

Samarcandin 1, a natural sesquiterpene-coumarin, was isolated as well as elucidated from F. assa-foetida which has significant effect in Iranian traditional medicine because of its medicinal attitudes. The crystal structure of samarcandin was determined by single-crystal X-ray structure analysis. It is orthorhombic, with unit cell parameters a = 10.8204 (5) Å, b = 12.9894 (7) Å, c = 15.2467 (9) Å, V = 2142.9 (2) Å3, space group P212121 and four symmetry equivalent molecules in the unit cell. Samarcandin was isolated in order to study for its theoretical studies as well as its cellular toxicity as anti-cancer drug against two cancerous cells. In comparison with controls, our microscopic and MTT assay data showed that samarcandin suppresses cancer cell proliferation in a dose-dependent manner with IC50 = 11 μM and 13 for AGS and WEHI-164 cell lines, respectively. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) of the structure was computed by three functional methods and 6-311++G∗∗ standard basis set. The optimized molecular geometry and theoretical analysis agree closely to that obtained from the single crystal X-ray crystallography. To sum up, the good correlations between experimental and theoretical studies by UV, NMR, and IR spectra were found. © 2016 Elsevier Inc. All rights reserved.

Item Type: Article
Additional Information: cited By 0
Uncontrolled Keywords: samarcandin; sesquiterpene; unclassified drug, Article; cell proliferation; controlled study; crystal structure; cytotoxicity; density functional theory; drug isolation; IC50; in vitro study; infrared spectroscopy; nuclear magnetic resonance spectroscopy; priority journal; ultraviolet spectroscopy; X ray crystallography
Subjects: مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
Divisions: معاونت تحقیقات و فناوری
Depositing User: GOUMS
Date Deposited: 13 Sep 2016 04:34
Last Modified: 13 Sep 2016 08:09
URI: http://eprints.goums.ac.ir/id/eprint/4831

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