Studi In Silico Senyawa 2-Hidroksi-1,4-Naftokuinon dari Daun Lawsonia inermis sebagai Inhibitor Potensial Enzim Thymidine Kinase Varicella Zoster Virus

Authors

Rima Rasida Universitas Islam Kalimantan Muhammad Arsyad Al Banjari Banjarmasin
Rizki Rahmadi Pratama Universitas Islam Kalimantan Muhammad Arsyad Al Banjari
Muhammad Fauzi Universitas Islam Kalimantan Muhammad Arsyad Al Banjari
Seno Aulia Ardiansyah Sekolah Tinggi Farmasi Indonesia

DOI:

https://doi.org/10.61329/pscp.v4i1.59

Keywords:

Penambatan Molekul, ADMET, Antivirus, Ikatan Energi

Abstract

Lawsonia inermis L. (henna) dikenal secara tradisional di Kalimantan Selatan sebagai tanaman obat untuk perawatan cacar air. Salah satu senyawa bioaktif utama, 2-hidroksi-1,4-naftokuinon (lawsone), memiliki potensi biologis yang luas, termasuk aktivitas antivirus. Penelitian ini bertujuan mengevaluasi potensi lawsone sebagai inhibitor terhadap enzim thymidine kinase (TK) Varicella Zoster Virus (VZV) secara in silico menggunakan pendekatan docking molekuler dan prediksi ADMET. Struktur ligan dan protein diunduh dari PubChem dan PDB, diproses menggunakan AutoDock. Hasil docking menunjukkan bahwa lawsone memiliki energi pengikatan −6,92 kcal/mol dan Ki 8,45 µM, lebih baik dibanding acyclovir (−4,54 kcal/mol; Ki 469,61 µM). Analisis interaksi mengungkapkan ikatan hidrogen, elektrostatik, hidrofobik, dan π–π stacking dengan residu kunci situs aktif, memperkuat stabilitas kompleks. Prediksi ADMET menunjukkan absorpsi usus tinggi (94,28%), permeabilitas Caco-2 baik, penetrasi jaringan luas, volume distribusi lebih besar, serta metabolisme hepatik aman melalui oksidasi/hidroksilasi dan konjugasi fase II. Ekskresi lawsone lebih seimbang dengan clearance rendah, mendukung durasi aksi lebih panjang. Meski sinyal AMES positif dan potensi hepatotoksisitas terdeteksi, validasi eksperimental diperlukan sebelum pra-klinis. Kombinasi afinitas pengikatan tinggi dan profil ADMET yang menjanjikan menempatkan lawsone sebagai kandidat alami potensial untuk pengembangan terapi antivirus terhadap VZV.

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