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Title: In-silico mutational study of ferulic acid decarboxylase for improvement of substrate binding empathy

Authors: Pravin Kumar; Shashwati Ghosh Sachan; Raju Poddar

Addresses: Department of Bio-Engineering, Birla Institute of Technology-Mesra, Ranchi 835215, India ' Department of Bio-Engineering, Birla Institute of Technology-Mesra, Ranchi 835215, India ' Department of Bio-Engineering, Birla Institute of Technology-Mesra, Ranchi 835215, India

Abstract: Biotransformation of ferulic acid by microorganisms provides a better alternative for production of flavour and fragrance compounds like 4-vinylguaiacol and vanillin. Ferulic acid is transformed to 4-vinylguaiacol using the non-oxidative decarboxylation pathway by ferulic acid decarboxylase (FADase). Here we report, computational mutational analysis of active site of FADase. Site directed mutations (single nucleotide polymorphisms, SNPs) were commenced using in-silico molecular modelling methods. Energy minimisation, dynamic cross-correlation map (DCCM) and principle components analysis (PCA) methods were subsequently applied to validate different conformers (SNPs) of FADase. Substrate ferulic acid was docked with different SNPs. It was observed that, certain amino acids like Tyr21, Trp25, Tyr27 and Glu134 at active sites are responsible for better binding to ferulic acid. Further, mutated form Y27F (Tyr27Phe) of FADase shows a better binding affinity towards ferulic acid than its native form through structure analysis and docking studies.

Keywords: ferulic acid decarboxylase; enzyme modelling; site directed mutation; DCCM; dynamic cross-correlation map; PCA; principle components analysis; docking.

DOI: 10.1504/IJCBDD.2019.098177

International Journal of Computational Biology and Drug Design, 2019 Vol.12 No.1, pp.16 - 33

Received: 18 Sep 2017
Accepted: 20 Feb 2018

Published online: 23 Feb 2019 *

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