Modeling the effect of hydration on the electronic and vibrational properties of azt

Abstract

© 2020 by the authors. The 3'-azido-3'-deoxythymidine, which is termed AZT, was introduced as anti-human immunodeficiency virus HIV. AZT is supposed to interact with water molecules forming two hydration shells. In the first shell, five water molecules were surrounding five active sites. Each water molecule then further interacted with two water molecules forming the second hydration shell. The computational note is dedicated on the basis of density functional theory (DFT). So that, DFT:B3LYP/6-31G(d,p) was used to follow up on the changes in AZT as a result of hydration. The DFT was used to calculate total dipole moment (TDM), HOMO/LUMO bandgap energies, molecular electrostatic potential (MESP), and IR frequencies.