Abstract
Thymidine is a predecessor of nucleotides that forms DNA and plays a significant role in cell metabolism and as a co-enzyme. Most of the thymidine analogues have remarkable antiviral activity due to structural functions and are globally used as antiviral drugs. Modification of the hydroxyl (-OH) group of thymidine by acylation may causes changes in the property of thymidine which is investigated in this study. Herein, we relate the optimization of thymidine and its acylated analogues applying density functional theory (DFT) with B3LYP/3-21G level theory to demonstrate their thermal, frontier molecular orbital, the density of states (DOS) and molecular electrostatic potential (MEP) properties. Pharmacokinetic parameters are also enumerated to investigate absorption, metabolism, oral toxicity, and carcinogenicity of thymidine and its modified derivatives.
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