Resumo

GAYOZO, Elvio  e  ROJAS, Laura. In silico interaction of Agathisflavone, Amentoflavone and Punicalin molecules with human Importin α1. Rev. colomb. biotecnol [online]. 2021, vol.23, n.2, pp.15-24.  Epub 17-Fev-2022. ISSN 0123-3475.  https://doi.org/10.15446/rev.colomb.biote.v23n2.94466.

Several RNA-viruses during early stages of infection perform the translocation of proteins into the nucleus of host cell by the importin α1 pathway. This transport is essential for viral replication success and has become a target to search and development new antivirals. The objective of this study was to determine and characterize interactions between Agathisflavone, Amentoflavone and Punicalin with the major binding site of human importins α1 by in silico analysis of molecular docking and molecular dynamics simulations. Molecular docking tests were performed between these phytoconstituents and the structure of human importin α1. Interaction’s affinity was detected with the Agathisflavone, Amentoflavone and Punicalin (ΔG b = -8.8, -9.1 and -8.8 kcal.mol-1 respectively), with binding affinity to ARM 2-ARM 5 domains (major binding site) of importins α1. Molecular dynamics simulations revealed significantly favorable interactions (P<0.001) with the ligands Agatisflavone and Amentoflavone (ΔG b = -18.60 ± 0.35 and -22.55 ± 2.41 kcal.mol-1) meanwhile Punicalin showed higher values of interaction free energy (ΔG b = -5.33 ± 1.72 kcal.mol-1). The findings obtained suggest that Agathisflavone and Amentoflavone could favorably interact to the major binding site of Importins α1 compared to that registered with Punicalin, however, it is recommended to perform in vitro assays to confirm these observations.

Palavras-chave : Biflavonoids; Tannins; Karyopherins; Viruses; Viral proteins.

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