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Comparative modelling studies of fruit bromelain using molecular dynamics simulation

Pang, Wei Cheng and Aizi Nor Mazila, Ramli and Azzmer Azzar, Abdul Hamid (2020) Comparative modelling studies of fruit bromelain using molecular dynamics simulation. Journal of Molecular Modeling, 26 (6). pp. 1-18. ISSN 1610-2940

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Fruit bromelain is a cysteine protease accumulated in pineapple fruits. This proteolytic enzyme has received high demand for industrial and therapeutic applications. In this study, fruit bromelain sequences QIM61759, QIM61760 and QIM61761 were retrieved from the National Center for Biotechnology Information (NCBI) Genbank Database. The tertiary structure of fruit bromelain QIM61759, QIM61760 and QIM61761 was generated by using MODELLER. The result revealed that the local stereochemical quality of the generated models was improved by using multiple templates during modelling process. Moreover, by comparing with the available papain model, structural analysis provides an insight on how pro-peptide functions as a scaffold in fruit bromelain folding and contributing to inactivation of mature protein. The structural analysis also disclosed the similarities and differences between these models. Lastly, thermal stability of fruit bromelain was studied. Molecular dynamics simulation of fruit bromelain structures at several selected temperatures demonstrated how fruit bromelain responds to elevation of temperature.

Item Type: Article
Additional Information: Indexed by Scopus
Uncontrolled Keywords: Comparative modelling; Cysteine protease; Fruit bromelain; MD simulation; Thermostability
Subjects: T Technology > TP Chemical technology
Faculty/Division: Centre of Excellence: Bio-Aromatic Research Center of Excellence
Faculty of Industrial Sciences And Technology
Institute of Postgraduate Studies
Depositing User: Mrs Norsaini Abdul Samat
Date Deposited: 22 Jan 2021 08:29
Last Modified: 22 Jan 2021 08:29
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