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Bioinformatics approaches for structural and functional analysis of proteins in secondary metabolism in Withania somnifera

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Abstract

Withania somnifera (Ashwagandha) is an affluent storehouse of large number of pharmacologically active secondary metabolites known as withanolides. These secondary metabolites are produced by withanolide biosynthetic pathway. Very less information is available on structural and functional aspects of enzymes involved in withanolides biosynthetic pathways of Withiana somnifera. We therefore performed a bioinformatics analysis to look at functional and structural properties of these important enzymes. The pathway enzymes taken for this study were 3-Hydroxy-3-methylglutaryl coenzyme A reductase, 1-Deoxy-d-xylulose-5-phosphate synthase, 1-Deoxy-d-xylulose-5-phosphate reductase, farnesyl pyrophosphate synthase, squalene synthase, squalene epoxidase, and cycloartenol synthase. The prediction of secondary structure was performed for basic structural information. Three-dimensional structures for these enzymes were predicted. The physico-chemical properties such as pI, AI, GRAVY and instability index were also studied. The current information will provide a platform to know the structural attributes responsible for the function of these protein until experimental structures become available.

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Acknowledgments

One of the authors, (Sanchita) is thankful to CSIR, New Delhi, India for CSIR-SRF fellowship.

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Authors and Affiliations

  1. Biotechnology Division, CSIR-Central Institute of Medicinal and Aromatic Plants, Post Office CIMAP, Lucknow, 226015, India

    Sanchita & Ashok Sharma

  2. Center of Bioinformatics, University of Allahabad, Allahabad, 211002, India

    Swati Singh

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  1. Sanchita
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Correspondence to Sanchita.

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Sanchita, Singh, S. & Sharma, A. Bioinformatics approaches for structural and functional analysis of proteins in secondary metabolism in Withania somnifera . Mol Biol Rep 41, 7323–7330 (2014). https://doi.org/10.1007/s11033-014-3618-3

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  • DOI: https://doi.org/10.1007/s11033-014-3618-3

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