Volume 3, Issue 11
Molecular dynamics simulation of Tuftsin and its analogs in a receptor like environment.
Author: Samir Kumar Nath, Ashish and Veena Sharma
Abstract: Tuftsin known to be an effective immunomodulator also have several therapeutic applications. To obtain better potency and effectiveness of tuftsin, a varied range of analogs have been investigated for their biological and conformational properties by several research groups. Using theoretical molecular dynamics simulation and biophysical techniques like nuclear magnetic resonance, circular dichroism various researchers proposed a number of tuftsin conformations. Theoretical as well as experimental findings leads to the invention of super active analogs like c(Thr-Lys-Pro-Arg-Gly) and Thr-Lys-Pro-Pro-Arg and (Thr-Lys-Pro-Pro-Arg)4.To arrive at a consensus regarding the linear tuftsin/analogs conformation, we used molecular dynamics simulations of 46 linear analogs known to have biological activity higher or close to the native peptide tuftsin, at a low dielectric 4 which is reflective of receptor like environment. By comparing each conformation in this environment, we find that all the super active analogs having more potency than the native peptide exert semi-extended conformation in the central part of the residues as observed in the crystal structure.
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