We report docking studies of 2-Amino-6-arylsulfonylbenzonitrile derivatives as non-nucleoside HIV-1 reverse transcriptase inhibitors. Docking studies were performed on three different types of 2-Amino-6-arylsulfonylbenzonitrile derivatives to focus on the application of docking methods and parameters to study substrate–enzyme interactions of 2-Amino-6-arylsulfonylbenzonitrile derivatives as ligand with immunodeficiency virus reverse transcriptase as receptor. In present study structure-based drug design flexible docking were performed to get better understanding of binding mode of ligand with receptor. Docking studies explores different substituents as well as hydrophobic, steric and electronic features which affects and are essential for non-nucleoside RT inhibitors to show anti-HIV-1 activity. The present analysis reveals that presence of cyano group on aromatic ring and –Cl at position 3 are positive factors for anti-HIV activity.
