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

Abstract

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. 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. 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. The studies revealed hydrogen bonds, hydrophobic interaction and pi-pi interactions playing significant role in binding of the molecules to the enzyme. 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.