Justicia gendarussa Burm.f. (Acanthaceae) telah diketahui memiliki aktivitas anti-HIV. Penelitian ini dilakukan untuk mengetahui interaksi flavonoid (gendarusin A, B, C, D, dan E) dari daun J. gendarussa terhadap reseptor protease HIV-1. Diharapkan penelitian ini akan memberikan informasi ilmiah tentang pengembangan daun J. gendarussa sebagai obat anti-HIV. Penelitian ini menggunakan metode uji in silico dengan FAF-Drugs4 untuk memprediksi ADMET (absorbsi, distribusi, metabolisme, dan ekskresi-toksisitas), dan Molegro Virtual Docker (MVD) untuk memprediksi aktivitas lima senyawa gendarusin terhadap reseptor protease HIV-1 (PDB ID: 4HLA). Prediksi aktivitas ini diamati dari ikatan hidrogen, ikatan sterik, dan rerank score yang ditampilkan pada program MVD. Senyawa gendarusin memiliki bioavailabilitas oral yang baik dan tidak beracun, dan dari uji docking molekul, diprediksi bahwa gendarusin daun J. gendarussa dapat menghambat aktivitas enzim protease HIV-1. Gendarusin dari J. gendarussa berpotensi sebagai anti-HIV. Kata kunci: Justicia gendarussa Burm.f., protease HIV-1, in silico
Prediction of Pharmacokinetics Toxicity and Protease HIV-1 Inhibitor Activity of J. gendarussa LeavesJusticia gendarussa Burm.f. (Acanthaceae) has been known to have anti-HIV activity. This study was conducted to determine the interaction of flavonoids (gendarusin A, B, C, D, and E) on the J. gendarussa leaves against HIV-1 protease receptor. It is expected that this research will provide scientific information on the development of J. gendarussa leaves as an anti-HIV drug. This study used in silico testing methods with FAF-Drugs4 to predict the ADMET (absorption, distribution, metabolism, and excretion-toxicity), and Molegro Virtual Docker (MVD) to predict the activity of five gendarusin compounds to the receptor of HIV-1 protease (PDB ID: 4HLA). The activity prediction was reflected by hydrogen bond and steric bond visible in MVD program with amino acid residue of the receptor of HIV-1 protease. Gendarusin compounds had good oral bioavailability and were not toxic, and from molecular docking test, it was found that gendarusin of J. gendarussa leaves could inhibit the activity of HIV protease enzyme. Gendarusin of J. gendarussa has potential as an anti-HIV.