Background: Acquired immunodeficiency Syndrome (AIDS) is caused by Human immunodeficiency
virus type 1 (HIV-1). Pyrazine and Thiazolidinone pharmacophore has diverse biological
activities including anti HIV activity.
Aims and Objectives: To study binding behavior of Pyrazine- thiazolidinone derivatives on four
different crystal structures of HIV- 1RT.These molecules which were already reported as anti-TB
were investigated for dual activity as Anti-HIV and Anti-TB.
Materials and Methods: In the present study we describe a comparative docking study of twentythree
derivatives of N-(4-oxo-2 substituted thiazolidin-3-yl) pyrazine-2-carbohydrazide. Binding
pattern of these derivatives was gauged by molecular docking studies on four different receptors
bearing PDB code 1ZD1, 1RT2, 1FKP and 1FK9 of HIV–RT enzyme using V. Life MDS software
Genetic algorithm docking method.
Result and Discussion: The studies revealed hydrogen bonds, hydrophobic interaction and pi-pi
interactions playing significant role in binding of the molecules to the enzyme.
Conclusion: Most of the molecules have shown good dock score and binding energy with anti-HIV
receptors but Molecules 13 and 14 have potential to act as anti-tubercular and Anti HIV and hence
can be further explored for dual activity.