International Journal of Environmental Sciences

Volume 2 Issue 3 2012           Pages:1765- 1770

Docking studies of pyrrole derivatives using Hex

Author Information:

U.H Patel -Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat, India

Barot. R.A -Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat, India

Patel B.D- N.V Patel Pure and Applied Sciences College, Vallabh Vidyanagar, Gujarat, India

Shah.D.A- Organic Synthesis Laboratory, M.G .Science Institute, Navrangpura, Ahmedabad

Modh.R.D- Gujarat Arts and Science College, Ellis Bridge, Ahmedabad

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-1 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-1-(4-Iodo-phenyl)-oxo-4, 5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester energy value is -265.9,  for 2-Amino-1-(4-Fluoro-phenyl)-oxo-4, 5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester energy value is -228.23 and for 2-Amino-1-(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

Keywords : N-substituted pyrrole, anti-HIV-1 activity, Protein-ligand interaction, interaction energy, Hex

DOI: 10.6088/ijes.00202030059


© 2012 Copyright U.H Patel et al, licensee IPA.This is an open access article distributed under the Creative Commons Attribution License (2.0) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The electronic version of the article can be downloaded below.

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