Total Synthesis and Molecular Docking study of Peptide AWVDY as an Anti-inflamation Agent

Anderson Arnold Aloanis, Jessika Maya Jovanka Najoan, Vlagia Indira Paat, Stefan Marco Rumengan, Rymond Jusuf Rumampuk

Abstract

Bioactive peptides are widely recognized for their diverse biological activities, many of which contribute significantly to human health and well-being. In this study, we synthesized and investigated the anti inflammatory potential of a peptide sequence, AWVDY, derived from the oyster (Crassostrea rivularis). The synthesis was carried out using solid phase peptide synthesis (SPPS) with the Fmoc strategy on 2-chlorotrityl chloride (2-CTC) resin, resulting in a high yield of 95.91%. The peptide was characterized through Time-of-Flight Electrospray Ionization Mass Spectrometry (TOF-ESI-MS), which identified a peak at m/z [M+H⁺] 653.1418, corresponding to the expected molecular formula C₃₂H₄₀N₆O₉. Analytical HPLC further confirmed the product, showing a retention time of 22.596 minutes. Molecular docking analysis revealed strong binding affinities between AWVDY and the pro-inflammatory cytokines TNF-α and interleukin-6, with values of –10.372 ± 0.013, – 10.424 ± 0.005, and –8.946 ± 0.010 kcal/mol, respectively. These results suggest that AWVDY may serve as a dual-target peptide with the potential to modulate inflammatory responses, highlighting its promise as a candidate for future anti-inflammatory drug development.

Keywords

Anti-inflammatory Interleukin-6; oyster; SPPS; TNF-α;

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References

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DOI: https://doi.org/10.20961/jkpk.v10i2.103623

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