j. res. pharm. Journal of Research in Pharmacy 2630-6344 Marmara University Basic Pharmacology Temel Farmakoloji In vitro and in silico cytotoxicity effects of Zanthoxylum simulans Hance. fruit bark extract against gastric cancer cell lines https://orcid.org/0000-0002-7308-5039 Tung Bui Thanh Department of Pharmacology, Faculty of Pharmacy, VNU University of Medicine and Pharmacy, Vietnam National University Hanoi https://orcid.org/0000-0001-9838-2577 Thuy Nguyen Thi Department of Pharmacology, Faculty of Pharmacy, VNU University of Medicine and Pharmacy, Vietnam National University Hanoi https://orcid.org/0009-0006-3725-7637 Huong Le Thi Department of Pharmacology, Faculty of Pharmacy, VNU University of Medicine and Pharmacy, Vietnam National University Hanoi https://orcid.org/0009-0004-4699-5506 Mai Tran Hoang Department of Pharmacology, Faculty of Pharmacy, VNU University of Medicine and Pharmacy, Vietnam National University Hanoi https://orcid.org/0009-0005-6850-2810 Ha Vu Manh Department of Pharmacology, Faculty of Pharmacy, Phenikaa University https://orcid.org/0009-0009-2008-3513 Khanh Do Thi Hong Department of Pharmacology, Faculty of Pharmacy, VNU University of Medicine and Pharmacy, Vietnam National University Hanoi 06 28 2025 28 1 110 125 04 05 2023 06 21 2023 Copyright © 2010, Journal of Research in Pharmacy 2010 Journal of Research in Pharmacy

Zanthoxylum simulans Hance. is known in folklore as a spicy herb, commonly used to treat cold-induced diseases in the body. In this study, we evaluated the cytotoxic effects of Zanthoxylum simulans fruit bark extract. Samples of Zanthoxylum simulans were extracted with 70% ethanol and subsequently fractionated with n-Hexane, ethyl acetate (EtOAc), and n-butanol (n-BuOH) solvents. To evaluate the in vitro cytotoxic effect, we performed SRB (Sulforhodamine B) assay on the cell lines of human gastric MKN-7. In this study, we also used molecular docking method to evaluate the inhibition abilities of MAPK1 and AKT1 receptors of 120 compounds in Zanthoxylum simulans Hance. The in vitro cytotoxic results showed that the n-Hexane total extract had the strongest cytotoxicity effects on gastric cancer cells with an IC50 of 23.65±1.75 mg/ml. The results cytotoxic effects on MNK-7 gastric cancer cells of these fractions showed that the EtOAc and EtOH fractions exhibited activity with IC50 values of 35.61±2.90 and 50.67±3.82 µg/mL, respectively; while the BuOH and H2O fractions showed no activity. The molecular docking results showed five compounds that inhibit both MAPK1 and AKT1 targets including Simulanoquinoline, N-acetylanonaine, N-acetyldehydroanonaine, Oxyavicine, and Benzosimuline. Therefore, our results showed that Zanthoxylum simulans fruit bark extract has a strong cytotoxicity effect on gastric cancer cells. In vivo studies of these potential compounds should be carried out to become anti-cancer drugs in the future.

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