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All Journal JKPK (Jurnal Kimia dan Pendidikan Kimia) Fullerene Journal of Chemistry
Najoan, Jessika Maya Jovanka
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Chemical Engineering, Chemistry & Bioengineering Chemistry

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Molecular Docking Of Cyclosenegalin A As Anticancer Paat, Vlagia Indira; Aloanis, Anderson Arnold; Najoan, Jessika Maya Jovanka
Jurnal Kimia Fullerene Vol 10 No 1 (2025): Fullerene Journal Of Chemistry
Publisher : Fakultas Matematika dan Ilmu Pengetahuan Alam

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.37033/fjc.v10i1.713

Abstract

Cancer is recognized as a leading cause of death globally, responsible for approximately 14.5% of all deaths,. Cyclosenegalin A showed activity against DU-145 human prostate cancer cell line with IC50 of54.92.35μM. This study aims to investigate whether the cyclosenegalin A compound can interact with the target receptors 4IEH and potentially act as an anticancer candidate. The results of the study show that the docking of cyclosenegalin A with the 4IEH receptor yielded the best results, with an affinity value of -8.88 kcal/mol. The hydrogen bonding at the GLY 104, ASP 70, VAL 92, and GLU 95 amino acids was identical to that observed in the standard ligand, n-heteroarilsulfonamides. The interaction between cyclosenegalin A and the target receptor is effective, indicating that cyclosenegalin A holds potential as an anti-cancer candidate.
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
JKPK (Jurnal Kimia dan Pendidikan Kimia) Vol 10, No 2 (2025): JKPK (Jurnal Kimia dan Pendidikan Kimia)
Publisher : Program Studi Pendidikan Kimia FKIP Universitas Sebelas Maret

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/jkpk.v10i2.103623

Abstract

Bioactive peptides are known for their diverse biological functions, many of which support health and well-being. In this study, we synthesized and evaluated the anti-inflammatory potential of the peptide AWVDY, derived from oyster (Crassostrea rivularis). The synthesis was performed using the solid-phase peptide synthesis (SPPS) method, applying the Fmoc strategy on 2-chlorotrityl chloride (2-CTC) resin, and achieved a high yield of 95.83%. The resulting peptide was characterized using Time-of-Flight Mass Spectrometry (TOF-MS), which detected a peak at m/z [M+H⁺] 653.1418, consistent with the expected molecular formula C₃₂H₄₀N₆O₉. This was further validated by analytical HPLC, showing a retention time of 22.596 minutes. Molecular docking studies indicated that AWVDY binds favorably to the pro-inflammatory cytokines TNF-α and Interleukin-6, with binding affinities of -10.360, -10.430, and -8.960 kcal/mol, respectively. These findings suggest that AWVDY may act as a dual-target peptide capable of modulating inflammatory pathways, highlighting its potential as a promising candidate for the development of new anti-inflammatory therapeutics. 
Co-Authors Anderson Arnold Aloanis Paat, Vlagia Indira Rymond Jusuf Rumampuk Stefan Marco Rumengan