Spontaneous Unfolding and Refolding of Plantaricin α-Helix in Molecular Dynamics Simulation - Computational Molecular Bioscience

CMB > Vol.9 No.1, March 2019

Spontaneous Unfolding and Refolding of Plantaricin α-Helix in Molecular Dynamics Simulation ()

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DOI: 10.4236/cmb.2019.91003 1,034 Downloads 1,992 Views

Author(s)

Shaomin Yan, Guang Wu^*

Affiliation(s)

State Key Laboratory of Non-Food Biomass and Enzyme Technology, National Engineering Research Center for Non-Food Biorefinery, Guangxi Key Laboratory of Bio-Refinery, Guangxi Academy of Sciences, Nanning, China.

ABSTRACT

Antimicrobial peptides are promising therapeutic agents in view of increasing resistance to conventional antibiotics. Antimicrobial peptides usually fold in α-helical, β-sheet, and extended/random-coil structures. The α-helical antimicrobial peptides are often unstructured in aqueous solution but become structured on bacterial membrane. The α-helical structure allows the partitioning into bacterial membrane. Therefore it is important to understand the mechanism of unfolding and refolding of α-helical structure in antimicrobial peptides. It is not very easy to obverse and study the process of unfolding and refolding of α-helical antimicrobial peptides because of their rapidity. Therefore, molecular simulation provides a way to observe and explain this phenomenon. Plantaricin A is a 26 amino-acid antimicrobial pheromone peptide and can spontaneously unfold and refold under physiological condition. This study demonstrated the unfolding and refolding of plantaricin A by means of molecular simulation, and its mechanism was discussed with its implication to the Levinthal paradox.

KEYWORDS

Alpha-Helix, Antimicrobial Peptides, Protein Folding, Plantaricin A

Share and Cite:

Yan, S. and Wu, G. (2019) Spontaneous Unfolding and Refolding of Plantaricin α-Helix in Molecular Dynamics Simulation. Computational Molecular Bioscience, 9, 27-39. doi: 10.4236/cmb.2019.91003.

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