Modeling the Effect of Hydration on the Electronic and Vibrational Properties of AZT

The 3'-azido-Y-deoxythymidine. hich is ter -d AZT, as introduced as anti human immunodeficiency virus FIIV. AZT is supposed to interact ith ater molecules fo ing two hydration shells. In the first shell. five eater molecules were surrounding five active sites. Each cater molecule then further interacted with t-N o cc titer molecules forming the second hydration shell. The computational note is dedicated on the basis of density functional theory (DFT). So that. DFT:133LYP/6-31G(d.p) was used to follo up on the changes in AZT as a result of hydration. The DFT was used to calculate total dipole moment (TDM). HOMO/LEMO bandgap energies. molecular electrostatic potential (MESP). and IR frequencies.

Automated summary

The study found that AZT interacts with water molecules to form two hydration shells, and the changes in AZT under hydration were calculated using DFT, including total dipole moment, bandgap energies, molecular electrostatic potential, and IR frequencies.