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Comparative modelling studies of fruit bromelain using molecular dynamics simulation.

Wei Cheng Pang1, Aizi Nor Mazila Ramli2,3, Azzmer Azzar Abdul Hamid4,5

  • 1Faculty of Industrial Science & Technology, Universiti Malaysia Pahang, Lebuhraya Tun Razak, 26300 Gambang, Kuantan, Pahang Darul Makmur, Malaysia.

Journal of Molecular Modeling
|May 18, 2020
PubMed
Summary

Fruit bromelain, a pineapple cysteine protease, has industrial and therapeutic uses. This study modeled its structure, revealing insights into folding, inactivation mechanisms, and thermal stability for enzyme applications.

Keywords:
Comparative modellingCysteine proteaseFruit bromelainMD simulationThermostability

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Area of Science:

  • Biochemistry
  • Structural Biology
  • Enzymology

Background:

  • Fruit bromelain is a valuable cysteine protease from pineapple.
  • It has significant industrial and therapeutic applications.
  • Understanding its structure and stability is crucial for optimization.

Purpose of the Study:

  • To generate and analyze the tertiary structures of fruit bromelain sequences (QIM61759, QIM61760, QIM61761).
  • To investigate the role of the pro-peptide in folding and inactivation.
  • To assess the thermal stability of fruit bromelain.

Main Methods:

  • Protein sequence retrieval from NCBI Genbank.
  • Tertiary structure modeling using MODELLER with multiple templates.
  • Comparative structural analysis with papain.
  • Molecular dynamics simulations at varying temperatures.

Main Results:

  • Improved stereochemical quality of tertiary models using multiple templates.
  • Pro-peptide identified as a scaffold for folding and inactivation.
  • Similarities and differences among fruit bromelain models elucidated.
  • Fruit bromelain's response to temperature elevation demonstrated via molecular dynamics.

Conclusions:

  • The study successfully modeled fruit bromelain structures, offering insights into its folding and stability.
  • The pro-peptide plays a critical role in the enzyme's structural integrity and function.
  • Understanding thermal stability is key for its industrial and therapeutic applications.