SOLVATION FREE ENERY OF THIENO [3, 2 - b] PYRIMIDINE ANALOGS COMPRISING INTERMOLECULAR SOLVATION AND INTRAMOLECULAR SELF-SOLVATION

  • Prabhu K
  • Manoj Kumar Mahto
  • GOPALAKRISHNAN VK

Abstract

 

 Objective: The aim was to estimate the various physiochemical properties of a molecule and the de-solvation cost for its binding to macromolecular receptors, the solvation free energy is a fundamental thermodynamics that has to be used. Here, a new solvation free energy carried out through the improvement of the existing solute-solvent interaction model and test its applicability in estimating the solvation free energies of vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors are discussed.

Methods: The molecular dynamics program GROMACS, which is designed for free energy calculations and bond simulations, has been used to understand the solvation free energies.

Results: The estimates of the solvation free energies of VEGFR-2 inhibitor molecules showed a reasonable accuracy by combining the effects from the solvent exposed and self-solvation regions. This significant contribution of free energies is thus consistent with the stability of the inhibitors in the solvent.

Conclusion: The estimated solvation free energies from the new model illustrated a good association with the solute-solvent interaction. The current solvation model is thus expected to be more useful in supporting the stability of the inhibitors within a solvent.

Keywords: GROMACS, Solvation free energy, VEGFR-2.

 

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How to Cite
K, P., M. K. Mahto, and G. VK. “SOLVATION FREE ENERY OF THIENO [3, 2 - B] PYRIMIDINE ANALOGS COMPRISING INTERMOLECULAR SOLVATION AND INTRAMOLECULAR SELF-SOLVATION”. Asian Journal of Pharmaceutical and Clinical Research, Vol. 7, no. 5, Nov. 2014, pp. 42-46, https://innovareacademics.in/journals/index.php/ajpcr/article/view/2234.
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