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Natural products have contributed immensely towards the treatment of various diseases including diabetes. Here, a database of small molecules from nature possessing antidiabetic properties was analysed and shortlisted according to their structural diversity. Later, those structures were screened by  in-silico  docking studies to understand their affinity towards glucagon-like peptide-1 (GLP-1) receptor. The selected molecules were isolated and investigated further by integrated  in-vitro  and  in-silico  approaches. Alpha-mangostin was found to be suitable due to its excellent docking score and isolation yield. A pancreatic beta cell line was used to test the activity of alpha-mangostin and observed a 3-fold increase in insulin secretion compared to 15 mM glucose control. Further,  in-silico  molecular dynamics simulations studies have validated its target by showing conformational changes at the functionally active part of the GLP-1 receptor. This screening strategy can be applied to identify pertinent natural products rapidly for various therapeutic targets.

In-silico and in-vitro hybrid approach to identify glucagon-like peptide-1 receptor agonists from anti-diabetic natural products