In Silico Evaluation of Goji Berry (Lycium barbarum) Bioactive Compounds Targeting BRAF V600E in Melanoma

Collin Angelicha; Azmi Rahmadani; Adinda Dwi Fajriati; Taghsyana Binurih

doi:10.37311/jsscr.v8i2.37713

In Silico Evaluation of Goji Berry (Lycium barbarum) Bioactive Compounds Targeting BRAF V600E in Melanoma

Collin Angelicha, Azmi Rahmadani, Adinda Dwi Fajriati, Taghsyana Binurih

Abstract

Melanoma is the most aggressive form of skin cancer and is associated with high mortality, primarily due to aberrant activation of the mitogen-activated protein kinase (MAPK) pathway driven by mutations in the BRAF gene, particularly BRAF V600E. BRAF inhibitors such as vemurafenib have been used in the treatment of BRAF-mutant melanoma; however, their long-term clinical efficacy is often limited by acquired resistance and tumor adaptive mechanisms. Therefore, the exploration of natural product–based adjuvant candidates remains relevant to support melanoma therapy. This study aimed to evaluate the potential of bioactive compounds from goji berry (Lycium barbarum) as anti-melanoma candidates through an in silico approach targeting BRAF. Molecular docking was performed using the BRAF–vemurafenib complex structure (PDB ID: 3OG7), and the docking protocol was validated by redocking vemurafenib, yielding an RMSD value of 0.956 Å, which indicated the reliability of the docking procedure. Twelve bioactive compounds from Lycium barbarum were docked into the BRAF binding site, and their binding affinities, amino acid residue interactions, drug-likeness, and ADMET profiles were analyzed. The docking results showed that zeaxanthin, myricetin, quercetin, ellagic acid, galangin, kaempferol, and chlorogenic acid exhibited binding affinity values ≤ −8.0 kcal/mol, indicating favorable predicted interactions with BRAF. Among the tested compounds, quercetin showed one of the strongest binding affinities and conserved key amino acid interactions comparable to vemurafenib, whereas galangin demonstrated the most favorable drug-likeness and ADMET profile. These findings indicate two complementary prioritization criteria, in which quercetin is superior in predicted binding interaction, while galangin is superior in pharmacokinetic and drug-likeness suitability. Therefore, quercetin and galangin may serve as promising preliminary candidates for further investigation as BRAF-targeting adjuvant agents in melanoma therapy; however, experimental validation through BRAF kinase inhibition assays and melanoma cell-based studies is required to confirm their biological activity and therapeutic relevance.

Keywords

Goji berry; Lycium barbarum; molecular docking; melanoma; BRAF V600E; Vemurafenib; ADMET; Lipinski’s Rule of Five

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DOI: https://doi.org/10.37311/jsscr.v8i2.37713

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