The DFT studies on molecular configurations of Azacitidine
Subject Areas :
abolghasem shameli
1
(departman of chemistry, university branch omidiyeh, omidiyeh, iran)
samira naseri
2
(گروه شیمی دارویی، دانشکده داروسازی، دانشگاه آزاد واحد علوم دارویی، تهران، ایران)
Keywords: Azacitidine, Configuration, density functional theory,
Abstract :
In this study investigates the structural properties of Azacitidine as a drug for the treatment of myelodysplastic syndrome using computational methods based on quantum mechanics. The an alysis of 3 configurations of the Azacitidine molecule has been thoroughly investigated by calculating the density function theory at the computational level of B 3 LYP and with the base function 6 - 3 1 1 G / d p. For this purpose, transient analyzes were per formed to examine the structure, including optimization of compounds, ultraviolet spectroscopy ( UV - Vis ) calculations by time - dependent DFT (TD - DFT) calculations.
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