ABSTRACT

Objective: To explore the selected phytocompounds for their selective inhibitory activity with X-ray structure of amyloid beta peptide:antibody (Abeta1-40:12A11) complex using docking analysis. Methods: The docking of the target protein (pdb id – 3IFN) with the phytochemical ligands was performed using the ArgusLab software. We have carried out flexible docking for nine structurally diverse phytocompounds (Niranthin, Phyllanthin, Hypophyllanthin, Beta- Glucogallin, Ginnalin C, Propyl gallate, Rubiadin, Emodin, Purpurin) for their selective amyloid beta peptide inhibitory activity. Results: Nine molecular structures of phytocompounds targeting of amyloid beta (Abeta) peptide were optimized for the docking study. The molecular docking scores identify the ligands that bind with similar targeting of amyloid beta (Abeta) peptide. These compounds can be considered as having Alzheimer’s disease-modifying potential. Conclusions: These findings could be exploited in future for designing ligands in order to obtain novel molecules for selective targeting of amyloid beta. Keywords: Phytocompounds, amyloid beta peptide
Publication date: 01/08/21

https://ijbpas.com/pdf/2021/August/MS_IJBPAS_2021_5580.pdf

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https://doi.org/10.31032/IJBPAS/2021/10.8.5580