Resumo

RONEY, Miah; DUBEY, Amit  e  MOHD ALUWI, Mohd Fadhlizil Fasihi. In silico Exploration of Leads from Lichen Derived Salazinic Acid, Sekikaic Acid and Usnic Acid Targeting HER2 in Breast Cancer. J. Mex. Chem. Soc [online]. 2025, vol.69, n.4, pp.678-686.  Epub 09-Mar-2026. ISSN 1870-249X.  https://doi.org/10.29356/jmcs.v69i4.2175.

One of the most common cancers that strikes women is breast cancer (BC). Twenty percent of cases of BC are caused by human epidermal growth factor receptor-2 (HER2), which may be a target for the development of BC medicines. Consequently, the main goal was to find a BC inhibitor by using pass prediction and in silico docking techniques. Usnic acid may be used as a potential HER2 inhibitor, according to in silico study results, and compounds with high binding free energies may have significant anti-BC effects, making them promising candidates for further therapeutic development. Usnic acid was shown to have an inhibitory effect against HER2 of -8.9 kcal/mol, which was comparable to the reference substance (co-crystal; -9.7 kcal/mol). Additionally, because the probability active (Pa) value of usnic acid is greater than 0.700, it possesses a broad spectrum of anti-neoplastic properties against BC. The main substance in the present study that can suppress BC has been shown to be usnic acid, an active lichen extract. The present computational findings will be validated in a wet lab using both in vitro and in vivo tests.

Palavras-chave : Breast cancer; usnic acid; HER2; docking; PASS prediction.

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