Comparison Docking Studies of Polydatin and Curcumin as therapeutic Targets on Several Protein and Enzymes

Authors

  • Ivan Vito Ferrari Institute of clinical physiology of CNR, Massa, Italy
  • Alex De Gregorio Institute of Translational Pharmacology, Consiglio Nazionale delle Ricerche, Rome, Italy
  • Maria Pia Fuggetta Institute of Translational Pharmacology, Consiglio Nazionale delle Ricerche, Rome, Italy
  • Giampietro Ravagnan Institute of Translational Pharmacology, Consiglio Nazionale delle Ricerche, Rome, Italy

Keywords:

Autodock Vina, Autodock 4,, Polydatin, Curcumin

Abstract

For the first time, we performed by Molecular Docking approach for six target proteins (DYRK-2, EGFR, COX-1-COV-2, MAPK-1 and MAK-3) the binding affinity of Polydatin and Curcumin respectively to evaluate their possible biological action. From all docking results, Curcumin has shown more binding affinity than Polydatin and also we noted that Curcumin has theoretically been able to bind mainly DYRK-2 and COX-1, showing excellent binding energy values of -10.15 kcal/mol and -9.59 kcal/mol respectively. As regards the case of Polydatin, it seems to have, among all the 6 targets investigated, only a good ability to bind with MAPK-1 with a binding energy value of approximately -9.11 kcal/mol. To achieve actual results, further molecular biological studies are necessary to understand both the mechanism of action of natural substances and their biological function with cells.

 

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Published

2023-10-31

How to Cite

[1]
I. V. Ferrari, A. D. Gregorio, M. P. Fuggetta, and G. Ravagnan, “Comparison Docking Studies of Polydatin and Curcumin as therapeutic Targets on Several Protein and Enzymes”, Int. J. Sci. Res. Biol. Sci., vol. 10, no. 5, pp. 1–5, Oct. 2023.

Issue

Vol. 10 No. 5 (2023): October Edition

Section

Research Article

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