Substituent and solvent effects on the structural bioactivity and anticancer characteristic of catechin as a bioactive constituent of green tea
Yazarlar (4)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
M. Khosravi
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
B. Honarparvar
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Quantum Chemistry (Q2) | ||
| Dergi ISSN | 0020-7608 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2011 |
| Cilt / Sayı / Sayfa | 111 / 12 / 2771–2777 | DOI | 10.1002/qua.22612 |
| Makale Linki | http://dx.doi.org/10.1002/qua.22612 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
|
||
| Özet |
| In this study, quantum chemical calculations using density functional theory and 6‐311G (d) basis set have been applied to analyze the substituent effect on the electronic structural properties including thermochemical parameters as well as anticancer characteristics of catechin as a bioactive constituent of green tea. It has been found out that different substituents with two kinds of electron donating and electron withdrawing groups including NO2, NH2, Cl, OCH3, and CH3 leaded to different structural stabilities. The catechin with chloro substituents has been referred to the most stable catechin derivatives based on the minimum energy of investigated compounds. In this study, the calculated values have been compared in gas phase and different solvent media with a wide range of solvent dielectrics using the self‐consistent reaction field method with polarizable continuum model. Relative interaction … |
| Anahtar Kelimeler |
| anticancer drugs | catechin | green tea | polarizable continuum model (PCM) | substituent effect |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 52 |
| Scopus | 100 |
| Google Scholar | 68 |