Exploring the anticancer potential of scopoletin against HER-2 positive breast cancer: an in silico molecular docking study

I Nyoman Mahesa Praba Adhyaksa; Putu Ayu Karunia Silawarti; Made Ferdio Amarta Putra; Ni Putu Linda Laksmiani

doi:10.51511/pr.63

I Nyoman Mahesa Praba Adhyaksa Department of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Badung, Bali, Indonesia https://orcid.org/0009-0001-9036-1576
Putu Ayu Karunia Silawarti Department of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Badung, Bali, Indonesia https://orcid.org/0009-0009-9623-2386
Made Ferdio Amarta Putra Department of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Badung, Bali, Indonesia
Ni Putu Linda Laksmiani Department of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Badung, Bali, Indonesia https://orcid.org/0000-0002-5492-7923

Keywords: scopoletin, anticancer, HER-2, molecular docking

Abstract

Cancer, defined by the unchecked growth and invasive potential of abnormal cells, remains a global health challenge. Within this context, scopoletin, a compound isolated from the leaves of Impatiens balsamina L., has garnered attention for its potential as an anti-breast cancer agent. This study employed in silico molecular docking techniques to explore scopoletin's interaction with the HER-2 protein, a known target in breast cancer therapy. The docking analysis revealed that scopoletin exhibits affinity towards the HER-2 protein, with a binding energy of -6.3 kcal/mol. Notably, the binding energy of scopoletin is comparable to that of gefitinib, an established cancer drug, further underscoring its potential therapeutic value.

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