Docking studies of pyrrole derivatives using Hex

Abstract

N-substituted pyrrole derivatives block HIV fusion. Docking used for virtual screening of database and for the prediction of the strongest binders based on various scoring functions. Docking studies were carried out on different pyrrole derivatives for better anti-HIV-l activity which is important for the development of a new class of inhibitors. Protein-ligand interaction plays an important role in structural based drugs design. In our research we have selected different receptor which shows anti-HIV-1 activity. The receptors were docked with different pyrrole derivatives and the energy value obtained. Our study reveals that the highest energy values observed for all the three ligands are with 3MNW: for 2-Amino-l-(4-Iodophenyl)-oxo-4, 5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester energy value is -265.9, for 2-Amino-l-(4-Fluoro-phenyl)-oxo-4, 5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester energy value is -228.23 and for 2-Amino-l-(4-Methoxy-phenyl)-oxo-4, 5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester energy value is -227.13. From this we can say that Iodo pyrrole derivative shows high interaction energy compared to other Fluoro and methyl derivatives. By synthesizing few more analogous, we can further improve the interaction energy values and hence better analogous derivatives can be predicted.