In Silico Screening and Molecular Docking of Potential Bioactive Compounds of Gynura divaricata as Eczema Drug Candidates

Eczema is a chronic inflammatory skin disorder characterized by impaired skin barrier function, itching, and increased susceptibility to allergens and irritants. Medicinal plants are widely explored as complementary therapeutic sources, including Gynura divaricata, which has traditionally been used for skin-related conditions. This study aimed to evaluate the anti-eczema potential of bioactive compounds derived from G. divaricata through an in silico approach. A total of 24 reported compounds were retrieved from chemical databases, and 10 of them met the PASS prediction threshold (Pa > 0.3). These compounds were further assessed for drug likeness (Lipinski’s criteria), ADME properties, and skin permeation using SwissADME. Molecular docking was performed against two eczema-related target proteins, IL-25 and HRH1. The results showed that all 10 compounds passed multiple screening parameters, with several compounds exhibiting favourable binding affinity and stabilising interactions with the target proteins. Alpha-Farnesene and Alpha-Cubebene demonstrated the highest predicted biological activity based on PASS analysis, while Naphthalene and Alpha-Cubebene showed strong binding affinity in the docking simulations. These findings suggest that bioactive compounds from Gynura divaricata have promising potential as candidates for eczema therapy and warrant further experimental investigation.   Abstrak Eksim merupakan gangguan kulit inflamatori kronis yang ditandai oleh kerusakan fungsi sawar kulit, rasa gatal, serta peningkatan kerentanan terhadap alergen dan iritan. Tanaman obat banyak dieksplorasi sebagai sumber terapi komplementer, termasuk Gynura divaricata yang secara tradisional digunakan untuk perawatan kulit. Penelitian ini bertujuan mengevaluasi potensi anti-eksim senyawa bioaktif dari G. divaricata menggunakan pendekatan in silico. Sebanyak 24 senyawa diperoleh dari basis data kimia, dan 10 di antaranya memenuhi ambang prediksi PASS (Pa > 0,3). Senyawa-senyawa tersebut kemudian dianalisis untuk drug likeness (kriteria Lipinski), sifat ADME, serta permeasi kulit menggunakan SwissADME. Molecular docking dilakukan terhadap dua protein target terkait eksim, yaitu IL-25 dan HRH1. Hasil penelitian menunjukkan bahwa seluruh 10 senyawa lolos beberapa parameter penyaringan, dengan beberapa senyawa menunjukkan afinitas ikatan yang baik serta interaksi stabil dengan protein target. Alpha-Farnesene dan Alpha-Cubebene memiliki aktivitas biologis tertinggi berdasarkan prediksi PASS, sedangkan Naphthalene dan Alpha-Cubebene menunjukkan afinitas pengikatan yang kuat pada simulasi docking. Temuan ini mengindikasikan bahwa senyawa bioaktif dari Gynura divaricata memiliki potensi menjanjikan sebagai kandidat terapi eksim dan layak untuk diteliti lebih lanjut melalui studi in vitro maupun in vivo.