PREDIKSI KOMPUTASI INTERAKSI DAN TOKSISITAS SULFASALAZIN SEBAGAI OBAT INFLAMMATORY BOWEL DISEASE (IBD)

• Main Author: Lavenia Benevita, Grace
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/69353
• Institution: Institut Teknologi Bandung

Inflammatory bowel disease or known as Inflammatory bowel disease (IBD) until now, the exact cause is not known. The most widely used drug class for therapy is the aminosalicylate group and the drug used is sulfasalazine, although the therapeutic effect of sulfasalazine is known, the mechanism of action is still unknown. Therefore, the interaction and toxicity of sulfasalazine and its metabolites need to be investigated further. Interactions were predicted using a molecular docking approach and toxicity predictions were performed using the Toxtree and VEGA programs. Sulfasalazine, mesalamine and sulfapiridine are predicted to have good interactions with the three target proteins. Mesalamine as an active metabolite has a weaker interaction with the target protein than the interaction of sulfasalazine and sulfapiridine with the target protein. The three target proteins PPARg, PGE synthase and MMP-9 had the best interactions with the sulfasalazine test compound with binding energy and inhibition constant 9,73 Kcal/mol, 74.35 nM; 7.07Lcal/mol, 6.61 M; and 5.20 Kcal/mol, 155.34 M, respectively. Although the three test compounds had good interactions with target proteins, the interaction between PPARg and MMP-9 target proteins with natural ligands was better. The interaction of sulfasalazine with PGE synthase protein is better than its natural ligand. The binding energy and inhibition constants of the binding target proteins PPARg, PGE synthase and MMP9 were 10.21 Kcal/mol, 32.63 nM, respectively; 5.73 Kcal/mol, 62.96 M; 13.09, 219.46 m. The results of prediction of sulfasalazine toxicity are predicted to have high toxicity but have no significant safety problems, have developmental toxicity, have no mutagenic and carcinogenic activity. Mesalamine is predicted to have low toxicity and has no significant safety problems, has no developmental toxicity, mutagenic or carcinogenic activity. Sulfapiridine is predicted to have high toxicity but has no significant safety problems, has no mutagenic activity and has developmental toxicity and carcinogenic activity.