AN INSIGHT TO STRUCTURAL ANALYSIS OF COUMARINS AS NON NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS
Journal Title: World Journal of Engineering Research and Technology - Year 2017, Vol 3, Issue 4
Abstract
A series of eighty three compounds of Coumarinswas evaluated for HIV inhibitory activity against HIV strain: HIV-1 (RF) cell type: CEMusing 3HVT (Human Immunodeficiency Virus Type 1 reversetranscriptase heterodimer), 1IKW(Wild type HIV 1 reverse transcriptase), 1LW2 (T215Y mutant HIV-1 reverse transcriptase)macromolecules. Ligand and Macromolecule interaction studieswere 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 3DQSARstudies 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 analyzedin terms of H-bonding and π-stacking interactions.The result obtained from the study has revealed that both H-bonding and pi-stacking interactions contributed significantlytowards 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 andPred_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.
Authors and Affiliations
Vikas Kumar
Keywords
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