| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| In this work quantum chemical calculations was focused on the interaction between antioxidant compounds and single-walled carbon nanotubes (SWCNT) as well. Malva sylvestris L. is one of the Iranian plants that already known to have various medicinal properties since several decade ago, were evaluated for their antioxidant compounds. Most of these bioactive properties correlating with antioxidant activity of phenolic compounds found in the plants. In this research the interaction of ancistroquinone as a bioactive extract of Malva sylvestris and carbon nanotube (CNTancistroquinone) are examined using density functional theory (DFT) and 6-31G* basis set has been applied to analyze the substituent effect on the electronic structural parameters and thermodynamic properties. We have studied the effect of with different functional groups in the active site of Malva sylvestris L. extract. This study involves substitution of the functional group of methyl in the active site of this molecule with electronegative atoms of F, Cl and Br. The carbon nanotube jointed to ancistroquinone with different substituents (F, Cl and Br) have been referred to the most stable CNT-ancistroquinone derivative based on the minimum energy of investigated compound. These calculated data were found to be logical way in predicting the relative stability of CNT-ancistroquinone derivative (F, Cl, Br) and can be useful for drug design of antioxidant drugs and would open a new door for the researchers who are interested in natural products. © 2014 American Scientific Publishers. |
| Anahtar Kelimeler |
| Antioxidant | Br | Cl | CNT-Ancistroquinone | F | Malva Sylvestris L. | NMR | Single Wall Carbon Nanotube (SWCNT) | Thermodynamic Properties |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Computational and Theoretical Nanoscience |
| Dergi ISSN | 1546-1955 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 04-2014 |
| Cilt No | 11 |
| Sayı | 4 |
| Sayfalar | 1178 / 1183 |
| Doi Numarası | 10.1166/jctn.2014.3479 |
| Makale Linki | http://dx.doi.org/10.1166/jctn.2014.3479 |
