Albany 2015:Book of Abstracts

Albany 2015
Conversation 19
June 9-13 2015
©Adenine Press (2012)

Molecular recognition between active site contour maps and ligand pharmacophoric sites predicts the future leads of HTLV-PR inhibitors

In similar to HIV-1, HTLV-1 mainly infects CD4 T-cells, which are the central regulators of the acquired immune response. HTLV-1 encodes protease (PR) enzyme, which is essential for viral maturation and targeting this HTLV-1 PR prevents viral proliferation and maturation, it makes PR enzyme as key drug target for the development of new potential leads. New concepts of ligand pharmacophore site seeks appropriate contours in protein binding site was applied to choose the suitable inhibitors. Domino effect illustrates those libraries of Purvalanol-A, are attuned to fill allosteric binding site of HTLV-1 PR through molecular recognition and shows proper binding of ligand Pharmacophoric features in receptor contours. Molecular attachment of ligand and receptors fused with the bonded interaction through contours and ligand pharmacophore plays vital role in molecular recognition. This whole study clearly validates the possibilities of protein-ligand interaction deals are due to back end of contour of active site and ligand pharmacophore interactions.


Figure 1. Molecular recognization of Protein contours interactions with ligand pharmacophoric sites ensures strong interactions towards new leads of HTLV-1 PR inhibitors

    Li M. Laco GS. et al,. Proc Natl Acad Sci U S A. 102. 18332-18337. (2005).
    Hecht D. Fogel GB. J. Chem. Inf. Model. 49. 1105-1121. (2009).
    Mauser H. Guba W. Current Option Drug Discovery Devel. 11. 365-374. (2008).
    Salam NK. Nuti R. J Chem Inf Model. 49. 2356-68. (2009).
    Sutherland JJ. O'Brien LA. J Med Chem. 47. 3777-87. (2004).
    Mobley DL. Dill KA. Structure. 17. 489-98. (2009).

Sanjeev Kumar Singh1* Chandrabose Selvaraj1

1Computer Aided Drug Design and Molecular Modeling Lab
Department of Bioinformatics
Science Block
Alagappa University
Karaikudi-630004, Tamilnadu, India