Detección in silico de fitomoléculas con potenciales actividades inhibitorias de Nucleolinas (NCL)
DOI:
https://doi.org/10.56152/StevianaFacenV14N1A2_2022Keywords:
Molecular docking, Phytomolecules, Inhibitors, NucleolinAbstract
Nucleolins are proteins found in cell’s nucleus, cytoplasm, and on membrane surfaces, performing critical functions for the cell physiology. Due to it malfunction is linked to various types of cancer, they were considered as target proteins in the search of molecules with potential anticancer effects. This research aims to detect phytoconstituents that show interaction affinities for the RNA-binding domain (RBD) of nucleolins and to characterize said protein-ligand interactions through molecular docking analysis. Fifteen phytomolecules with different biological profiles were preselected for study, the drugability index of the nucleolins RBD domain was determined, which presented a value equal to 0.80, said site being highly druggable. Subsequently, molecular docking tests were carried out between the selected phytoconstituents and the nucleolin. Results of the molecular docking revealed that triterpenes Maytenin, Taraxerol, Cucurbitacin B, and Pristimerin have a higher in silico binding affinity, with interaction free energies (ΔG) equal to -10.80 ± 0.03 kcal.mol-1, -10.58 ± 0.14 kcal.mol-1, -9.58 ± 0.12 kcal.mol-1 and -9.48 ± 0.35 kcal.mol-1 respectively. The residues actively involved in the interactions with biomolecules, stabilizing the formation and the structure of the protein-ligand complexes were Asn100, Tyr103, Tyr134 and Arg158. The findings suggest that these triterpenes could act as potential nucleolin inhibitors due to the affinities found, however, these results need to be confirmed by in vitro and in vivo tests.
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