Molecular Dynamics Simulation of PASylated G-CSF and Proposing a Modified PAS String Sequence in order to Improve Drug’s Properties

Gholami, Abbas; Shamloo, Amir

doi:10.22041/ijbme.2018.81637.1324

Document Type : Full Research Paper

Authors

Abbas Gholami ¹
Amir Shamloo ²

¹ MSc Graduated, Mechanical Engineering Department, Sharif University of Technology, Tehran, Iran

² Associate Professor, Mechanical Engineering Department, Sharif University of Technology, Tehran, Iran

https://doi.org/10.22041/ijbme.2018.81637.1324

Abstract

PASylation is a new and effective way to increase the half-life of pharmaceutical proteins. This method is an alternative of PEGylaion and uses the natural polymers of Proline, Alanine, and Serine (PAS) amino acids in its structure. In this paper, we have studied the pharmacokinetic properties of PASylated Granulocyte-colony stimulating factor (G-CSF) using Molecular Dynamics (MD) simulation for three different PAS strings length 210, 420 and 630. We studied several important mechanical quantities involving in enhancing half-life time of the conjugated protein like root-mean-square distance (RMSD), hydrodynamic volume, protein total energy and its hydrophilicity and we found out volume expansion, increase in hydrophilicity amount and coil structure in PASylation are main mechanical properties influencing half-life time. We also found out that RMSD will be modified by PASylation while energy level shows erratic behavior examining the mentioned residues properties, we have also offered a modified sequence for PAS string according to the importance of different parameters in PAS string’s function.

Keywords

Main Subjects

Biological Computer Modeling / Biological Computer Simulation

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Iranian Journal of Biomedical Engineering

Molecular Dynamics Simulation of PASylated G-CSF and Proposing a Modified PAS String Sequence in order to Improve Drug’s Properties

References

References

Volume 11, Issue 4
February 2018
Pages 303-311

Molecular Dynamics Simulation of PASylated G-CSF and Proposing a Modified PAS String Sequence in order to Improve Drug’s Properties

References

References

Volume 11, Issue 4February 2018Pages 303-311

Volume 11, Issue 4
February 2018
Pages 303-311