Comparative Docking Studies: A Drug Design Tool for Some Pyrazine- Thiazolidinone Based Derivatives for Anti-HIV Activity

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 twenty-three 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 IZD1, 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.