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Exploring novel natural compound inhibitors for Parkinsonian receptor (DJ1) by homology modeling, molecular docking and MD simulations


The present study has been done with the aim of applying computational tools for the analysis of bioactive constituents that are active against neurodegenerative disorders. Chemo-informatics and bio-informatic tools have proven helpful for the identification of complementary leads on the targets. The in silico studies were performed using Schrodinger suite packages like prime application, sitemap generation, grid and glide SP that are available in version 10.2 Maestro. The therapeutic effects of phyto-compounds obtained through medicinal plants were evaluated. The target of DJ 1 was rescued from Uniport to retrieve medicinal plant based bioactive compounds (ligands) from the chemical database. Homology modeling, molecular docking and molecular dynamic (MD) simulations were performed as potential tools for computational studies in these proteins. Results revealed that the biomolecule, Punigluconin had a better binding affinity compared to other molecules. Hence, in the present study it was accomplished that the Punigluconin molecule would serve as a better drug candidate for Parkinson disease, subjected to further research exploration.

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The authors are grateful to the DST-SERB (SB/YS/LS-109/2014) for providing financial assistance in this project. We sincerely express our thanks to the management of A.V.V.M. Sri Pushpam College (Autonomous), Poondi, for providing us the necessary facilities and support to carry out this work.

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Correspondence to S. Vijayakumar.

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Vijayakumar, S., Rajalakshmi, S. Exploring novel natural compound inhibitors for Parkinsonian receptor (DJ1) by homology modeling, molecular docking and MD simulations. Vegetos 34, 959–970 (2021).

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  • Parkinson disease
  • 1UCF
  • Homology modeling
  • Molecular modeling
  • MD simulation
  • Punigluconin