Homology modeling and molecular docking studies of Purple acid Phosphatase from Setaria italica (Foxtail millet)

H.A.DRajendran ¹ , B.Malgija ² , N.S.Ebenezer ³ , U.Maheswari ⁴ , Victor Roch G⁵ , J.Priyakumari ⁶ , S.Ignacimuthu ⁷

Section:Research Paper, Product Type: Isroset-Journal
Vol.5 , Issue.4 , pp.119-124, Aug-2018

CrossRef-DOI:   https://doi.org/10.26438/ijsrbs/v5i4.119124

Online published on Aug 31, 2018

Copyright © H.A.DRajendran, B.Malgija, N.S.Ebenezer, U.Maheswari, Victor Roch G, J.Priyakumari, S.Ignacimuthu . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

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Abstract :
Purple acid Phosphatases (PAPs) hydrolyze insoluble organophosphate compounds to soluble Phosphorous which can be directly acquired by plants from the soil. PAPs have major functions in plant phosphorous nutrition and various studies have been carried out on expression and activity induced by phosphorous starvation. In the present study, the three-dimensional structure of PAPs of Setaria italica (Foxtail millet) was generated by homology modeling and was scrutinized by assessment analysis to confirm the suitability and reliability of the predicted model. Further, a molecular docking analysis was carried out using organophosphate compounds such as Diphosphate and Zoledronic acid to study the binding ability. The docked complexes showed the binding affinity of PAPs with the given organophosphate compounds (Diphosphate and Zoledronic acid) possessing energy values of -6.85 and -3.74 Kcal/mol respectively.

Key-Words / Index Term :
PAPs, Homology modeling, Molecular docking, organophosphate, starvation

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