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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Substituent and solvent effects on the structural bioactivity and anticancer characteristic of catechin as a bioactive constituent of green tea      
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Devamını Göster
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 energies between solute and solvent as well as dipole moment values have been analyzed. The results of solvent effect study revealed that the formation of hydrogen bonds accounts for the stabilization of catechin. These calculated data were found to be a logical way in predicting the relative stability of catechin derivatives and can be useful for drug design of anticancer drugs and would open a new door for the researchers who are interested in natural products. The results presented in this article will be helpful to improve existing model and will open up a whole new arena of study to understand the anticancer characteristic of these antioxidant drugs derived from natural products against the photosensitizing DNA damage induce by catechin extracts and enable a much clearer understanding of how anticancer drugs mediate their effects on the specific spot. © 2010 Wiley Periodicals, Inc.
Anahtar Kelimeler
anticancer drugs | catechin | green tea | polarizable continuum model (PCM) | substituent effect
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı International Journal of Quantum Chemistry
Dergi ISSN 0020-7608 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 01-2011
Cilt No 111
Sayı 12
Sayfalar 2771 / 2777
Doi Numarası 10.1002/qua.22612
Makale Linki http://dx.doi.org/10.1002/qua.22612
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 51
SCOPUS 99
Google Scholar 67
Substituent and solvent effects on the structural bioactivity and anticancer characteristic of catechin as a bioactive constituent of green tea

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