Analysis of anti-diabetic property of Aloe vera (L.) Burm.f. by in silico molecular docking

Aloe vera is one of the living collections of Purwodadi Botanic Garden and planted in vak XIV.G.I. It has been scientifically proven to lower blood sugar levels in type 2 Diabetes Mellitus (DM) patients. However, there is no clear mechanism regarding the anti-diabetic property of A. vera. Using an in silico approach, we attempted to reveal how A. vera works in the treatment of type 2 DM. Phytochemical compounds information of A. vera was searched through literature studies. In silico screening of its anti-diabetic property was carried out using molecular docking protein method between 6 phytochemicals of A. vera and protein targets in drug development of type 2 DM, i.e., 11β Hydroxysteroid dehydrogenase (11βHSD), fructose-6-phosphate amidotransferase (FPA), and protein-tyrosine phosphatase 1 (PTP 1β). For comparison, we also performed a docking analysis between 6 commercial diabetes drugs with protein targets. The results showed that both A. vera compounds and DM drugs interacted with the protein targets but with different binding affinities. A. vera compounds expected to play an important role in anti-diabetic activity are aloe emodin, chrysophanol, and isorabaichromone. Aloe emodin interacted strongly with 11βHSD and FPA with binding affinities of -8.8 and -7.9 kcal/mol. Chrysophanol had binding affinities of -8.9 and -7.8 kcal/mol with 11βHSD and PTP 1β, while isobaichromone interacted with 11βHSD with a binding affinity of -8.8 kcal/mol. Commercial drugs that have been used so far also have almost the same effectiveness. Among the 6 drugs tested, the effectiveness of GLP-1-receptor agonist 3 can best be explained because it interacted strongly with all three protein targets. Thus, A. vera has the potential as a more efficient alternative treatment for type 2 DM because it has at least 3 anti-diabetic compounds that work synergistically.