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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. Low FW, Chin Hock G, Kashif M, Samsudin NA, Chau CF, Indah Utami AR, et al.
    Molecules, 2020 Oct 21;25(20).
    PMID: 33096759 DOI: 10.3390/molecules25204852
    Renewable solar energy is the key target to reduce fossil fuel consumption, minimize global warming issues, and indirectly minimizes erratic weather patterns. Herein, the authors synthesized an ultrathin reduced graphene oxide (rGO) nanosheet with ~47 nm via an improved Hummer's method. The TiO2 was deposited by RF sputtering onto an rGO nanosheet with a variation of temperature to enhance the photogenerated electron or charge carrier mobility transport for the photoanode component. The morphology, topologies, element composition, crystallinity as well as dye-sensitized solar cells' (DSSCs) performance were determined accordingly. Based on the results, FTIR spectra revealed presence of Ti-O-C bonds in every rGO-TiO2 nanocomposite samples at 800 cm-1. Besides, XRD revealed that a broad peak of anatase TiO2 was detected at ~25.4° after incorporation with the rGO. Furthermore, it was discovered that sputtering temperature of 120 °C created a desired power conversion energy (PCE) of 7.27% based on the J-V plot. Further increase of the sputtering temperature to 160 °C and 200 °C led to excessive TiO2 growth on the rGO nanosheet, thus resulting in undesirable charge recombination formed at the photoanode in the DSSC device.
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