Electronic Theses and Dissertation

Indonesia merupakan salah satu negara kepulauan terbesar di dunia yang memiliki keanekaragaman tumbuhan, dan banyak diantaranya berkhasiat sebagai obat-obatan. Penelitian ini secara khusus meneliti potensi tanaman Cymbopogon citratus dan Saccharum officinarum L. dalam menghambat protein target penyakit hepatitis, Acquired Immune Deficiency Syndrome (AIDS), Tuberculosis (TBC), kanker payudara dan kanker kulit. Analisis in silico digunakan untuk memprediksi aktivitas biologis dari senyawa yang dihasilkan oleh kedua tanaman di atas, terhadap protein target. Senyawa aktif dari tanaman yang diteliti diambil dari database KNApSAcK, kemudian struktur 3D diunduh dari PubChem dan struktur protein target diunduh dari Protein Data Bank (PDB). Kedua struktur ini kemudian dipreparasi menggunakan Software BIOVIA Discovery Visualizer 2021. Setelah dipreparasi, dilakukan pengujian Lipinski’s Rule of Five melalui website SWISSADME. Tahap akhir adalah melakukan molecular docking menggunakan aplikasi PyRx untuk melihat nilai binding affinity dan interaksi antara ligan uji dan protein target penyakit hepatitis, AIDS, TBC, kanker payudara dan kanker kulit. Hasil penelitian ini menunjukkan nilai binding affinity yang paling baik untuk C. citratus adalah senyawa Biochanin A 7-O-glucoside untuk AIDS; 3-O-Feruloylquinic acid, Genistein, 5,7,3',4'-Tetrahydroxyflavone, (-)-beta-Caryophyllene epoxide dan trans alpha Bergamotene untuk kanker payudara; Biochanin A 7-O-glucoside dan 5,7,3',4'- Tetrahydroxyflavone untuk kanker kulit. Nilai binding affinity yang paling baik untuk S. officinarum adalah senyawa cis-Aconitic acid, Thevetiaflavone dan (E)- piceatannol untuk hepatitis dan Thevetiaflavone untuk kanker payudara. Berdasarkan hal di atas dapat dinyatakan bahwa beberapa senyawa dalam C. citratus mampu menghambat protein target dari penyakit hepatitis, AIDS, kanker payudara dan kanker kulit sedangkan S. officinarum mampu menghambat protein target dari penyakit hepatitis dan kanker payudara.

Kata kunci: Cymbopogon citratus, Saccharum officinarum, in silico, molecular docking

Indonesia is one of the largest archipelagic countries in the world that has a diversity of plants, and many of them are efficacious as medicines. This study specifically examines the potential of Cymbopogon citratus and Saccharum officinarum L. plants in inhibiting target proteins of hepatitis, Acquired Immune Deficiency Syndrome (AIDS), tuberculosis (TBC), breast cancer and skin cancer. In silico analysis was used to predict the biological activity of the compounds produced by the two plants above, against the target proteins. The active compounds of the studied plants were retrieved from the KNApSAcK database, then the 3D structures were downloaded from PubChem and the target protein structures were downloaded from the Protein Data Bank (PDB). These two structures were then prepared using BIOVIA Discovery Visualizer 2021 software. After preparation, Lipinski's Rule of Five testing was carried out through the SWISSADME website. The final stage is to perform molecular docking using the PyRx application to see the binding affinity value and interaction between the test ligand and the target proteins of hepatitis, AIDS, tuberculosis, breast cancer and skin cancer. The results showed that the best binding affinity value for C. citratus was the compound Biochanin A 7-O-glucoside for AIDS; 3-O-Feruloylquinic acid, Genistein, 5,7,3',4'-Tetrahydroxyflavone, (-)-beta-Caryophyllene epoxide and trans alpha Bergamotene for breast cancer; Biochanin A 7-O-glucoside and 5,7,3',4'-Tetrahydroxyflavone for skin cancer. While the best binding affinity values for S. officinarum were the compounds cis-Aconitic acid, Thevetiaflavone and (E)-piceatannol for hepatitis and Thevetiaflavone for breast cancer. Based on these, it can be stated that compounds in C. citratus can inhibit target proteins from hepatitis, AIDS, breast cancer and skin cancer while S. officinarum can inhibit target proteins from hepatitis and breast cancer. Keywords: Cymbopogon citratus, Saccharum officinarum, in silico, molecular docking