In-silico evaluation of peptide hybrids of di-31 as potential plant defense modulators via activation FLS2

Authors

  • Juan Pablo Figueroa-Macías Centro de Estudio de Productos Naturales, Facultad de Química, Universidad de La Habana, La Habana, Cuba
  • Fidel E-Morales Centro de Ingeniería Genética y Biotecnología (CIGB), La Habana, Cuba
  • Yoana Perez-Badell Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de La Habana, La Habana, Cuba
  • Yamilet-Coll Coll Centro de Estudio de Productos Naturales, Facultad de Química, Universidad de La Habana, La Habana, Cuba

Keywords:

FLS2; flagelina; híbridos esteroide-péptido; defensina; defensa de plantas.

Abstract

In order to manage stress, plants must balance growth and defense processes at
molecular level. Some control over these processes, would allow mankind to develop an
efficient and sustainable agriculture. Within this field, the study of defense stimulators’ response steps out as possible substituents of agrochemicals. Thus, by hybridizing the steroidal biostimulant DI-31 with the γ-core motif of the antifungal defensin MtDef4
(GRCRGFRRRC), it was intended to potentiate the steroid bioactivity. Molecular docking studies of the designed hybrids against FLS2 receptor, as a potential way for inducing the immune response in plants, were carried out along with DFT calculations
including frontier molecular orbitals analysis for the ligands; pKd values for ligand-protein complex were also estimated with the neural network NNScore 2,0. The results displayed the possibility that mono-steroidal hybrid DI31-GMA4, could be recognized by the studied receptor and, subsequently, induce the corresponding biological activity as defense stimulator.

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Published

2023-12-18

How to Cite

Figueroa-Macías, J. P., E-Morales, F., Perez-Badell, Y., & Coll, Y.-C. (2023). In-silico evaluation of peptide hybrids of di-31 as potential plant defense modulators via activation FLS2. Revista Cubana De Química, 35(3), 350–368. Retrieved from https://cubanaquimica.uo.edu.cu/index.php/cq/article/view/5341

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