R. Salam
Garlic (Allium sativum L.) is a type of vegetable that is commonly consumed and plays an important role in culinary purposes, as a food additive, and in traditional medicine. The bioactive compounds in garlic, such as allicin, alliin, diallyl sulfide, diallyl disulfide, diallyl trisulfide, and ajoene, have indicated pharmacological effects, particularly on anti-diabetic properties. This study aimed to reveal the potential mechanism of action of bioactive compounds in garlic involved in anti-diabetic properties through a computational approach with reverse docking and molecular dynamics (MD) simulations. Of the 7 proteins known as the target of antidiabetic drugs, alliin showed the highest docking score compared to other bioactive compounds. In terms of ligand-protein interaction, the interaction of alliin with dipeptidyl peptidase-4 (DPP-4) was similar to the native ligand of DPP-4 compared to alliin and other target proteins. Alliin formed hydrogen bonds with Glu205 and Glu206 which are essential for the inhibitory effect on DPP-4. Furthermore, MD simulations revealed a shift in the position of Alliin in the DPP-4 binding cavity at the end of the simulation. Interestingly, hydrogen bonds between Alliin and Glu205, and Glu206 remained formed. This result provided insight into the potential of bioactive compounds from garlic, alliin, acting as anti-diabetic properties through inhibition of DPP-4. © RJPT All right reserved.
Department of Pharmacy, Faculty of Medicine, Universitas Brawijaya, Veteran St, Malang, 65145, Indonesia
