Studi In Silico Analog Heksagamavunon-6 Sebagai Anti-Helicobacter Pylori - Nurul Jannah (Indonesian Journal of Pharmacy and Natural Product, 2020)
ABSTRAKInfeksi Helicobacter pylori (H. pylori) menyebabkan timbulnya berbagai masalah pada saluran cerna, seperti gastritis kronik, peptic ulcer, gastric mucosa-associated lymphoid tissue (MALT) hingga menimbulkan kanker. Resisten terhadap antibiotik terus mengalami peningkatan menuntut segera ditemukannya pengobatan baru yang efektif. Penelitian ini bertujuan untuk mengevaluasi potensi senyawa Heksagamavunon-6 (HGV-6) dan analognya (D144, D154, dan D156) sebagai anti-H.pylori. Program AutoDock Vina digunakan pada proses penambatan molekul. Ligan uji, HGV-6 dan analognya, ditambatkan pada enzim shikimat kinase (PDB ID: 3N2E) dan urease (PDB ID: 1E9Y) sebagai target kerja dalam menghambat bakteri H.pylori. Parameter yang diamati berupa energi ikatan (kkal/mol) antara ligan uji dan protein dibandingkan dengan energi ikatan antara ligan asli dengan protein. Hasil penambatan pada enzim shikimat kinase menunjukkan bahwa energi ikatan senyawa HGV-6 (-9,2) dan D156 (-8,8) lebih rendah dibandingkan dengan energi ikatan ligan asli (-8,7), sedangkan D144 (-8,0 ) dan D154 (-8,4 ) memiliki energi ikatan yang lebih tinggi. Nilai energi ikatan antara enzim urease dengan HGV-6 (-7.7), D156 (-7,7), D154 (-6,7) dan D144 (-6,7) lebih rendah dibandingkan dengan energi ikatan enzim urease dengan ligan asli (-3,5). HGV-6 dan D156 memiliki potensi sebagai anti- H.pylori lebih tinggi dibandingkan analog lainnya. Penelitian lebih lanjut secara in vitro perlu dilakukan untuk mengevaluasi potensi HGV6 dan analognya sebagaiÂ  anti- H.Pylori.Kata kunci : Shikimat kinase, Urease, HGV-6, H. pylori, docking molekul, AutoDock VinaHelicobacter pylori (H. pylori) infections cause various gastrointestinal problems, such as chronic gastritis, peptic ulcer, gastric mucosa-associated lymphoid tissue (MALT) and cancer. Antibiotic resistance continues to increase, demanding that new effective treatments found immediately. This study aim was to evaluate the potential of the hexagamavunon-6 (HGV-6) compound and its analogues (D144, D154, and D156) as anti-H. pylori. AutoDock Vina program was used for molecular docking. The ligand, HGV-6 and its analogues, was docked to the enzyme shikimate kinase (PDB ID: 3N2E) and urease (PDB ID: 1E9Y) as a target of action to inhibit H. pylori bacteria. The parameter observed was the binding energy (kcal/mol) between the ligand and protein compared with the binding energy between the native ligand with protein. The results of docking protocol to the shikimate kinase enzyme showed that the binding energy of HGV-6 (-9.2) and D156 (-8.8) are lower than native ligand binding energy (-8.7), whereas D144 (-8.0) ) and D154 (-8.4) have higher binding energy. The binding energy values between the urease enzyme and HGV-6 (-7.7), D156 (-7.7), D154 (-6.7) and D144 (-6.7) are lower than the binding energy of the urease enzyme with the native ligand ( -3.5). HGV-6 and D156 have higher anti-H.pylori potential than others. Further in vitro research needs to be carried out to evaluate the potential of HGV6 and its analogues as anti-H. pylori.Keywords: Shikimate kinase, Urease, HGV-6, H. pylori, molecular docking, AutoDock Vina