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Molecular Biology Research Communications، جلد ۴، شماره ۳، صفحات ۱۵۱-۱۵۹
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عنوان انگلیسی A theoretical study of benzaldehyde derivatives as tyrosinase inhibitors using Ab initio calculated NQCC parameters
چکیده انگلیسی مقاله Tyrosinase is a multifunctional copper-containing enzyme. It can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors. To find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nuclei in the functional benzaldehyde group and calculating some its derivatives. In addition, the differences between the electronic structures of various derivatives of this depigmenting drug were examined. All ab initio calculations were carried out using Gaussian 03. The results predicted benzaldehyde derivatives to be bicentral inhibitors; nevertheless, the oxygen or hydrogen contents of the aldehyde group were not found to be the only active sites. Furthermore with the presence of the aldehyde group, the terminal methoxy group in C4 was found to contribute to tyrosinase inhibitory activities. In addition, an oxygen atom with high charge density in the side chain was found to play an important role in its inhibitory effect.
کلیدواژه‌های انگلیسی مقاله Charge density,NQR, Gaussian,quadrupolar nuclei
نویسندگان مقاله مرجان رفیعی |
department of chemistry, payame noor university, tehran, iran
سازمان اصلی تایید شده: دانشگاه پیام نور تهران (Payame noor university)

معصومه جواهری |
department of ceramic, materials and energy research center, karaj, iran

نشانی اینترنتی http://mbrc.shirazu.ac.ir/article_3118_5511728e3dbaf0e375c46feb89fbc08d.pdf
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