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  1. Maksum IP, Rustaman R, Deawati Y, Rukayadi Y, Utami AR, Nafisa ZK
    J Mol Model, 2024 Jul 09;30(8):260.
    PMID: 38981921 DOI: 10.1007/s00894-024-06060-6
    CONTEXT: Diabetes mellitus (DM) is a metabolic disorder disease that causes hyperglycemia conditions and associated with various chronic complications leading to mortality. Due to high toxicity of conventional diabetic drugs, the exploration of natural compounds as alternative diabetes treatments has been widely carried out. Previous in silico studies have highlighted berberine, a natural compound, as a promising alternative in antidiabetic therapy, potentially acting through various pathways, including the inhibition of the FOXO1 transcription factor in the gluconeogenesis pathway. However, the specific mechanism by which berberine interacts with FOXO1 remains unclear, and research in this area is relatively limited. Therefore, this study aims to determine the stability of berberine structure with FOXO1 based on RMSD, RMSF, binding energy, and trajectory analysis to determine the potential of berberine to inhibit the gluconeogenesis pathway. This research was conducted by in silico method with molecular docking using AutoDock4.2 and molecular dynamics study using Amber20, then visualized by VMD.

    METHODS: Docking between ligand and FOXO1 receptor was carried out with Autodock4.2. For molecular dynamics simulations, the force fields of DNA.OL15, protein.ff14SB, gaff2, and tip3p were used.

  2. Safriansyah W, Juliansyah E, Rustaman, Naini AA, Farabi K, Azmi MN, et al.
    J Asian Nat Prod Res, 2025 Jan 10.
    PMID: 39791902 DOI: 10.1080/10286020.2024.2446280
    Aglaia pachyphylla is a species from the Aglaia genus (Meliaceae) and the chemical constituent has not been widely explored. A new cycloartane-type triterpenoid, pachyphyllanone (1), along with four known compounds (2-5) were isolated from Aglaia pachyphylla Miq. Furthermore, the structure of the new compound was elucidated by the interpretation of spectroscopic data, including 1D and 2D-NMR, as well as ECD and NMR calculations (DP4+ analysis). Compounds 1-5 showed cytotoxic activities against MCF-7 with IC50 values ranging from 160.74 to 299.75 μM.
  3. Safriansyah W, Hilmayanti E, Rustaman, Farabi K, Nafiah MA, Azmi MN, et al.
    J Nat Med, 2026 Jan;80(1):199-206.
    PMID: 41444468 DOI: 10.1007/s11418-025-01976-6
    New seco-apotirucallane triterpenoids, pachyphylinin A (1) and B (2), were isolated from the stem bark of Aglaia pachyphylla alongside nine triterpenoid compounds (3-11). The structures were elucidated and identified through various spectroscopic analyses, including 1D and 2D NMR, HRTOF-MS, FTIR, as well as ECD, complemented by computational calculation using TD-DFT. In the process, pachyphylinin A (1) and B (2) were tested for cytotoxic activity against the breast cancer cell line (MCF-7). The results showed cytotoxic activities against MCF-7 with IC50 values in the range of 98.8-500 µM.
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