Computational Analyses of Cytidine and Aza-Cytidine Molecular Structures
DOI:
https://doi.org/10.22034/labinsilico20011021Keywords:
Cytidine, Aza-cytidine, In silico, Density functional theoryAbstract
Structural features of cytidine and aza-cytidine were analyzed in this work by means of in silico approach of computational methodologies. The structures were optimized and their corresponding molecular and atomic scales properties were evaluated. The results indicated that nitrogen substitution of cytidine could lead to new properties for aza-cytidine in comparison with the original form. The trend was approved by the obtained orbital energy levels and representations. Moreover, the pyrimidine ring was the site of detection of significant changes versus the almost unchanged sugar group of the structure. Finally, the structural modification could yield meaningful changes for the structures of derivatives, which are comparable with the original structures for expected specific properties and activities. Computer-based works could reveal insightful information for such purposes.
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