Electronic Theses and Dissertation

Shafa Mulyana. (2025). Eksplorasi Mekanisme Terapeutik Kafein dan Asam Klorogenat dari Biji Hijau Kopi Robusta (Coffea canephora) terhadap Diabetes Mellitus Tipe 2 melalui Network Pharmacology dan Molecular Docking. [Skripsi. Universitas Syiah Kuala]. Dibawah bimbingan Dra. Erlidawati, M. Si., dan Dr. Rahmad Rizki Fazli, S. Pd., M. Si.

Kemajuan teknologi komputasi kini mendukung prinsip green chemistry dengan memungkinkan penemuan obat yang lebih efisien, hemat sumber daya, dan minim limbah laboratorium. Pendekatan network pharmacology dan molecular docking digunakan dalam penelitian ini untuk mengeksplorasi potensi senyawa alam sebagai kandidat terapi Diabetes Mellitus Tipe 2 (DMT2). Asam klorogenat dan kafein dianalisis melalui identifikasi target protein menggunakan basis data STP dan STITCH, interaksi ligan-protein dievaluasi dengan AutoDock, serta uji drug-likeness dilakukan berdasarkan Lipinski’s Rule of Five. Hasil network pharmacology menunjukkan bahwa AKR1B1 merupakan target utama asam klorogenat, sedangkan ADORA2B menjadi target utama kafein. Uji molecular docking memperlihatkan asam klorogenat memiliki afinitas tinggi terhadap AKR1B1 (PDB ID: 1Z3N) dengan ikatan pada residu penting Tyr48, Trp111, Cys303, dan Leu300 (−8,74 kcal) yang mendekati ligan asli (−10,10 kcal). Sementara itu, kafein menunjukkan afinitas rendah terhadap ADORA2B (PDB ID: 7XY6) dengan nilai −4,82 kcal tanpa keterlibatan residu kunci. Keduanya memenuhi kriteria drug-likeness, sehingga asam klorogenat berpotensi kuat sebagai inhibitor AKR1B1, sedangkan kafein memiliki aktivitas terbatas terhadap ADORA2B.

Shafa Mulyana. (2025). Exploration of the Therapeutic Mechanism of Caffeine and Chlorogenic Acid from Green Robusta Coffee Beans (Coffea canephora) against Type 2 Diabetes Mellitus through Network Pharmacology and Molecular Docking [Skripsi, Universitas Syiah Kuala]. Under direction of Dra. Erlidawati, M.Si., and Dr. Rahmad Rizki Fazli, S.Pd., M.Si. Advances in computational technology now support the principles of green chemistry by enabling drug discovery that is more efficient, resource-saving, and generates minimal laboratory waste. This study employed a network pharmacology and molecular docking approach to explore the potential of natural compounds as candidates for Type 2 Diabetes Mellitus (T2DM) therapy. Chlorogenic acid and caffeine were analyzed through target protein identification using the STP and STITCH databases, ligand–protein interactions were evaluated with AutoDock, and drug-likeness was assessed based on Lipinski’s Rule of Five. Network pharmacology analysis indicated that AKR1B1 is the primary target of chlorogenic acid, whereas ADORA2B is the primary target of caffeine. Molecular docking revealed that chlorogenic acid exhibited strong affinity toward AKR1B1 (PDB ID: 1Z3N) with interactions involving key residues Tyr48, Trp111, Cys303, and Leu300 (−8.74 kcal), which was comparable to the native ligand (−10.10 kcal). In contrast, caffeine showed lower affinity toward ADORA2B (PDB ID: 7XY6) with a binding energy of −4.82 kcal and no involvement of key residues. Both compounds satisfied the criteria of drug-likeness, suggesting that chlorogenic acid has strong potential as an AKR1B1 inhibitor, while caffeine exhibits limited activity against ADORA2B).