Mohammad Rofik Usman
Program of Pharmacy, Faculty of Health Sciences, Universitas dr. Soebandi. Jl. DR. Soebandi No. 99, Jember 68111, East Java, Indonesia

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IN SILICO STUDY OF SOYBEAN (Glycine max L.) ISOFLAVONES FOR ANTI-BREAST CANCER THROUGH HER2 TARGETING Ayu Tri Agustin; Nadia Khairun Nisa; IGA Karnasih; Mohammad Rofik Usman; Shinta Mayasari
Indonesian Pharmacopeia Journal Vol. 2 No. 2 (2025): 31 July 2025
Publisher : LPPM Universitas dr. Soebandi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36858/ipj.v2i2.45

Abstract

One of the cancers with the most excellent death rates worldwide, including in Indonesia, is breast cancer. Elevated HER2 expression significantly contributes to breast cancer progression by stimulating cell proliferation. Targeted therapies such as trastuzumab have limitations due to potential side effects. This study aims to identify the possible role of soybean (Glycine max L.) isoflavone compounds in inhibiting HER2 using an in silico approach prediction of physicochemical properties, pharmacokinetics, and bioactivity through SwissADME and PASS Online. The Hex 8.0.0 docking tool and Biovia Discovery Studio 2019 looked into how molecules interact with each other in complicated ways. Our study revealed that physicochemically the compounds acetylgenistin, acetylglycitin, and acetyldaidzin met Lipinski's Rule of Five criteria (BM (< 500), Log P (< 5), HBD (< 5), HBA (< 10), and MR (40-130)), pharmacokinetically the compound acetylgenistin met the ADME parameters and bioactively all six compounds had anticancer activity (Pa > 0.2). Based on the results of molecular docking analysis, the six soy isoflavone compounds can interact and have low binding energy values. The binding energy values of malonylgenistin, acetylgenistin, and acetyldaidzin are the lowest and close to trastuzumab, at -286.6, -283.4, and -277.7kcal/mol, respectively. These findings suggest that soybean (Glycine max L.) isoflavone compounds have potential as anticancer drug candidates in inhibiting HER2.
The Potential Of Bioactive Compounds Of Moringa oleifera Leaves as α-Glucosidase Inhibitor Reveals Antidiabetic Activity Ayu Tri Agustin; Nabila Al Unaizah; Lulut Sasmito; Mohammad Rofik Usman
Indonesian Pharmacopeia Journal Vol. 2 No. 2 (2025): 31 July 2025
Publisher : LPPM Universitas dr. Soebandi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36858/ipj.v2i2.47

Abstract

Type 2 diabetes mellitus is the most common type of diabetes, accounting for approximately 90% of all diabetes cases. The enzyme α-glucosidase is an important therapeutic target due to its role in breaking down carbohydrates into glucose in the small intestine. Moringa leaves (Moringa oleifera) are known to have antihyperglycemic effects through the inhibition of this enzyme, making the active compounds within them a potential natural antidiabetic agent. This study aims to evaluate the physicochemical profile, pharmacokinetics, and bioactivity of six compounds in moringa leaves (4-Undecylbenzenesulfonic acid, Apigetrin, Quercetin-3-β-D-glucoside, D-(-) -Quinic acid, Corchorifatty acid F, and 4-Hydroxybenzaldehyde) using in silico methods, with Voglibose as a control, against the α-glucosidase receptor (PDB ID: 5KZX) via the Hex 8.0.0, PyRx 0.8, and BIOVIA Discovery Studio 2019 applications. The results showed that four compounds (Apigetrin, D-(-)Quinic acid, Corchorifatty acid F, and 4-Hydroxybenzaldehyde) met Lipinski's rules and had good pharmacokinetic profiles. In terms of bioactivity, Apigetrin and D-(-)Quinic acid had Pa values >0.5, indicating potential as antidiabetic agents. Docking analysis revealed that all compounds could interact with α-glucosidase, but their binding energies were still higher than Voglibose (-1425.3 kcal/mol). Among the tested compounds, Apigetrin showed the lowest value (-334.1 kcal/mol). This study suggests that Apigetrin, D-(-)-Quinic acid, Corchorifatty acid F, and 4-Hydroxybenzaldehyde may have potential as candidates for type 2 antidiabetic drugs due to their α-glucosidase inhibitory properties. Based on the binding energy of the compounds found in moringa leaves, they bind outside the active site of the ligand.