PREDIKSI INTERAKSI DAN TOKSISITAS BEBERAPA SENYAWA AKTIF BAWANG PUTIH (ALLIUM SATIVUM L.) SEBAGAI KANDIDAT OBAT PENYAKIT DIABETES MELITUS TIPE 2

• Main Author: Ashillah Nugroho, Asha
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/69357
• Institution: Institut Teknologi Bandung

In Indonesia type 2 diabetes mellitus is one of the non-communicable diseases that dominates the mortality rate of 45% in 2008. Drugs for this disease that are in the trade have not been completely effective in curing and still provide unwanted side effects. Therefore, to find alternative medicine research using the herbal plant garlic (Allium sativum L.) needs to be done. Garlic contains compounds alliin, allisin, S-allyl cysteine, and S-allyl mercaptocysteine which have the potential to be drug candidates for type 2 diabetes mellitus. -the disease in silico with molecular anchoring method and toxicity prediction. The target proteins used for type 2 diabetes mellitus are glucokinase (PDB ID: 1V4S) and glycogen phosphorylase (PDB ID: 2ATI). The 3-dimensional structure of the test compound was downloaded via MolView and then optimized using the Gauss View 5.0 and Gaussian 09W programs. Using Autodock Tools 1.5.6 program validation and molecular docking were carried out. The results were visualized using the Biovia Discovery Studio 21.1.0 program. All test compounds have good affinity with target proteins due to their low or negative free energy values so they are potential candidates for type 2 diabetes mellitus drugs with S-allyl mercapto cysteine and S-allyl cysteine as the best drug candidate. The toxicity of all tested compounds was predicted to be high based on Cramer's rules, had no safety problems based on the TTC test, and had no in vitro mutagenic potential based on the ames test.