Abstract
AN INSIGHT TO STRUCTURAL ANALYSIS OF COUMARINS AS NON NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS
Vikas Kumar*, Indra P. Pandey and Jainendra Jain
ABSTRACT
A series of eighty three compounds of Coumarins was evaluated for HIV inhibitory activity against HIV strain: HIV-1 (RF) cell type: CEM using 3HVT (Human Immunodeficiency Virus Type 1 reverse transcriptase heterodimer), 1IKW (Wild type HIV 1 reverse transcriptase), 1LW2 (T215Y mutant HIV-1 reverse transcriptase) macromolecules. Ligand and Macromolecule interaction studies were carried out using software VLife Molecular Design Suite 4.3.2 (VLife MDS) installed on Pentium based Windows workstation. The same series of molecules were also subjected to 3DQSAR studies to pursuit analog based drug design. Nevirapine, a known NNRTI anti HIV drug, in clinical use was used as a reference molecule. Binding studies were analyzed in terms of H-bonding and ?-stacking interactions. The result obtained from the study has revealed that both H-bonding and pi-stacking interactions contributed significantly towards anti-HIV activity. Improved binding interactions were observed among few 2, 3 and 4-membered cyclic coumarins with macromolecules. The data has also been well supported by 3DQSAR studies (r2 = 0.9597, q2 = 0.9174 and Pred_r2 = 0.9254). The study has indicated that coumarins could serve as a lead non nucleoside reverse transcriptase inhibitor in the treatment of HIV mediated manifestation.
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