Electronic Structure and Molecular Docking Studies of an anti-HIV Drug: Stavudine

Abstract

For anti HIV activity, Stavudine (or D4T or Zerit) is an important nucleoside reverse transcriptase inhibitor (NRTI). Molecular geometry of this compound has been optimized by DFT B3LYP/6–31G (d,p) method using Gaussian 03 software package. In order to examine global reactivity descriptors of the drug molecule, Frontier orbital analysis has been carried out. Using molecular docking inhibition activity of the drug against HIV-1 reverse transcriptase (6AN2) has been investigated. Attempts have been made to elucidate the chemical and biological properties of the drug.