Interaction of Bioactive Compounds from Mentha arvensis with HER2 Receptors as Anti-Breast Cancer Drugs

Elsi Fauzani; Trisna Kumala Sari; Noor Hana Hanif Abu Bakar

doi:10.21009/JRSKT.121.06

Authors

Elsi Fauzani Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang 25131, Indonesia
Trisna Kumala Sari Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang 25131, Indonesia
Noor Hana Hanif Abu Bakar School of Chemical Sciences, Universiti Sains Malaysia, Minden 11800, Pulau Pinang, Malaysia

DOI:

https://doi.org/10.21009/JRSKT.121.06

Keywords:

breast cancer, HER2, mentha arvensis, molecular docking, Lipinski

Abstract

Mentha arvensis is a medicinal plant known to contain bioactive compounds such as flavonoids, terpenoids, and phenolic compounds with potential anticancer activity. This study aims to evaluate the potential of compounds from Mentha arvensis as HER2 inhibitors (PDB ID: 5TDN) using an in silico approach. The methods employed include drug-likeness evaluation based on Lipinski’s Rule and molecular docking simulations using PyRx software, with interaction visualization performed using Discovery Studio. The docking results showed that catechin and diosmetin exhibited the best affinity values, at –8.5 kcal/mol. These findings support the potential of compounds from Mentha arvensis as natural anticancer candidates, particularly for breast cancer therapy, although further experimental validation is still required.

References

Alam, M., Ahmed, S., Elasbali, A. M., & Adnan, M. (2022). Therapeutic Implications of Caffeic Acid in Cancer and Neurological Diseases. Forintiers in Oncology, 12(March), 1–18. https://doi.org/10.3389/fonc.2022.860508

Chang, C. J., Chiu, J. H., Tseng, L. M., Chang, C. H., Chien, T. M., Wu, C. W., & Lui, W. Y. (2006). Modulation of HER2 expression by ferulic acid on human breast cancer MCF7 cells. European Journal of Clinical Investigation, 36, 588–596. https://doi.org/10.1111/j.1365-2362.2006.01676.x

Du, X., Li, Y., Xia, Y., Ai, S., Liang, J., Sang, P., & Ji, X. (2016). Insights into Protein – Ligand Interactions : Mechanisms , Models , and Methods. International Journal of Molecular Sciences, 17(1), 1–34. https://doi.org/10.3390/ijms17020144

Fakih, T. M., & Tjahjono, D. H. (2020). In Silico Studies of Green Tea Catechins Against HER-2 Receptor in Breast Cancer. Biotechnology and Pharmacy, 14(0973), 194–199. https://doi.org/10.5530/ctbp.2020.4s.23

Francolino, R., Martino, M., Nazzaro, F., Sirignano, C., Fratianni, F., Coppola, F., Martino, L. De, Formisano, C., & Feo, V. De. (2025). Chemical Profile and Bioactivities of Three Species of Mentha Growing in the Campania Region , Southern Italy. Plants, 1–17. https://doi.org/10.3390/plants14030360

Galogre, M., Rodin, D., Pyatnitskiy, M., Mackelprang, M., & Koman, I. (2023). Critical Reviews in Oncology / Hematology A review of HER2 overexpression and somatic mutations in cancers. Critical Reviews in Oncology / Hematology, 186(December 2022), 103997. https://doi.org/10.1016/j.critrevonc.2023.103997

Kumar, K., Swamynayaka, A., Nagaraja, O., Dukanya, D., & Madegowda, M. (2026). Crystal-guided computational profiling of dichlorophenyl-piperazine ligands as JNK3 binders : Hydrophobic interaction-driven design for neurodegenerative therapy. Journal of Molecular Structure, 1351(July 2025). https://doi.org/10.1016/j.molstruc.2025.144361

Lewinska, Anna, Grochala, A., Jagoda, & Kwasniewicz. (2016). Diosmin-induced senescence, apoptosis and autophagy in breast cancer cells of different p53 status and ERK activity. Toxicology Letters. https://doi.org/10.1016/j.toxlet.2016.11.018

Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001). Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews, 46, 3–26. https://doi.org/10.1016/s0169-409x(00)00129-0

Liu, X., Zhang, X., Shao, Z., Zhong, X., Ding, X., Wu, L., Chen, J., He, P., Cheng, Y., & Zhu, K. (2023). Pyrotinib and chrysin synergistically potentiate autophagy in HER2-positive breast cancer. February. https://doi.org/10.1038/s41392-023-01689-w

Ma, Z., Ajibade, A., & Zou, X. (2024). Docking strategies for predicting protein-ligand interactions and their application to structure-based drug design. Commun Inf Syst, 24(3), 199–230. https://doi.org/10.4310/cis.241021221101.Docking

Nagaraj, A., Poda, S., Viswanath, V., Jahnavi, P., Kumar, A., Dwarakanath, V., & Kumar, N. (2026). Results in Chemistry Eco-engineered selenium nanoparticles via Mentha arvensis phytochemistry for dual mitigation of methylene blue dye pollution and aquatic pathogen Aeromonas hydrophila : Mechanistic and biocompatibility insights. Results in Chemistry, 26(April), 103331. https://doi.org/10.1016/j.rechem.2026.103331

Naseem, Z., Bilal, M., Bentalib, A., Khaliq, Z., Zahid, M., Ahmad, F., Nadeem, N., & Javaid, A. (2025). Ultrasonics Sonochemistry Sustainable extraction of phytochemicals from Mentha arvensis using supramolecular eutectic solvent via microwave Irradiation : Unveiling insights with CatBoost-Driven feature analysis. Ultrasonics Sonochemistry, 115(February), 107300. https://doi.org/10.1016/j.ultsonch.2025.107300

Nguyen, N. T., Nguyen, T. H., Pham, T. N. H., Huy, N. T., & Bay, M. Van. (2020). Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding A ffi nity. Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.9b00778

Pantsar, T., & Poso, A. (2018). Binding Affinity via Docking : Fact and Fiction. Molecules, 23(8), 1–11. https://doi.org/10.3390/molecules23081899

Pietil, O., Tommi, H., Laaksonen, M., Roos, T., Knekt, P., & Satu, M. (2024). Pairwise association of key lifestyle factors and risk of solid cancers - A prospective pooled multi-cohort register study. Preventive Medicine Report, 38(October 2023). https://doi.org/10.1016/j.pmedr.2024.102607

Rubin, E., Shan, K. S., Ergle, A., Dalal, S., Uyen, D., Vu, D., Milillo-naraine, A. M., & Guaqueta, D. (2024). Molecular Targeting of the Human Epidermal Growth Factor Receptor-2 ( HER2 ) Genes across Various Cancers. International Journal of Molecular Sciences, 2. https://doi.org/https://doi.org/10.3390/ijms25021064

Saudi, L., Aldiansyah, S., & Hendarsih, E. (2026). Geomatica Spatial model of breast cancer susceptibility using machine learning in Surabaya , Indonesia. Geomatica, 78(1), 100107. https://doi.org/10.1016/j.geomat.2026.100107

Singh, S., Husain, D., Singh, V., Kumar, A., Singh, R., Mishra, R., Lal, R. K., Gupta, N., Shankar, K., Singh, V. R., & Gupta, A. K. (2023). Industrial Crops & Products Genetic variability for qualitative and quantitative characters and study of character association for their exploitation in genetic improvement of opium poppy ( Papaver somniferum L . ). Industrial Crops & Products, 200(PB), 116863. https://doi.org/10.1016/j.indcrop.2023.116863

Sohrab, S. S., & Kamal, M. A. (2022). Screening , Docking , and Molecular Dynamics Study of Natural Compounds as an Anti-HER2 for the Management of Breast Cancer. Life, 12, 1729. https://doi.org/ 10.3390/life12111729

Spassov, D. S. (2024). Binding Affinity Determination in Drug Design : Insights from Lock and Key , Induced Fit , Conformational Selection , and Inhibitor Trapping Models. Molecular Sciences, 25, 7124. https://doi.org/10.3390/ijms25137124

Sravanthi, G., Sparjan Samuvel, R. M., Pratyusha, B. B., & Ramalingam, V. (2025). Valorization of deoiled herb of Mentha arvensis via phytochemical investigation and anticancer activity against breast cancer. Industrial Crops and Products, 224(November 2024), 120319. https://doi.org/10.1016/j.indcrop.2024.120319

Tarantino, P., Viale, G., Press, M. F., Hu, X., Bardia, A., Batistatou, A., & Burstein, H. J. (2023). SPECIAL ARTICLE ESMO expert consensus statements ( ECS ) on the de fi nition , diagnosis , and management of HER2-low breast cancer. ANNALS of ONCLOLOGYOLOGY, 34(8). https://doi.org/10.1016/j.annonc.2023.05.008

Tiwari, P. (2016). Recent advances and challenges in trichome research and essential oil biosynthesis in Mentha arvensis L. Industrial Crops & Products, 82, 141–148. https://doi.org/10.1016/j.indcrop.2015.11.069

Vining, K. J., Hummer, K. E., Bassil, N. V, Lange, B. M., Khoury, C. K., Carver, D., & Bertrand, B. (2020). Crop Wild Relatives as Germplasm Resource for Cultivar Improvement in Mint ( Mentha L .). Frontiers in Plant Science, 11(August). https://doi.org/10.3389/fpls.2020.01217

Wei, H., Kong, S., Jayaraman, V., Selvaraj, D., & Soundararajan, P. (2023). Mentha arvensis and Mentha × piperita -Vital Herbs with Myriads of Pharmaceutical Benefits. Horticulturae, 1–17. https://doi.org/10.3390/horticulturae9020224

Wong, F. Y. Ã., Chua, B. J. G., Dent, R., Hartman, M., Lim, G. H., Lim, S. Z., Lim, S. H., Li, J. M., Ngeow, J. Y. Y., Ong, W. S., Nitar, P., Preetha, M., Sim, Y. R., Tan, E. Y., Tan, H. Q., Tan, T. J., Tan, B. K., Tan, Q. T., Tan, S. Y., … Breast, J. (2025). Advancing breast cancer research through real-world data from the Singapore Joint Breast Cancer Registry. ESMO Real World Data and DIgital Oncology, 9(C). https://doi.org/10.1016/j.esmorw.2025.100159