In silico study on antidiabetic and antioxidant activity of bioactive compounds in Ficus carica L

Hyperglycemia is one of the diagnostic issues in diabetes mellitus and is considered as a complex metabolic condition. It has been one of the most prevalent illnesses of the twenty-first century and still rising at an alarming rate across the globe and expected to impact 693 million individuals by 2045. Therefore, it is mandatory to develop more effective and safer treatments to manage diabetes. One of the ways to manage hyperglycemia is through inhibiting carbohydrate digestion and thereby lowering the glucose formation in the human body. The enzyme salivary amylase and pancreatic amylase is responsible for cleaving alpha-1,4-glucoside bond. Amylase inhibitors can lower blood glucose in diabetics by slowing digestion. Ficus carica is commonly known for its medicinal properties due to its various phytochemicals. In the present study, 10 phytochemicals present in F. carica compounds named, beta-carotene, lutein, cyanidin-3-glucoside, gallic acid, luteolin, catechin, kaempferol, vanillic acid, peonidin-3-glucoside, and quercetin hydrate were taken to study their inhibition potential against pancreatic amylase and salivary amylase through molecular docking and molecular dynamics simulations. Further, density functional theory calculations are used to investigate the delocalization of electron density on the molecule as well as study ADME properties of the molecules take. A QSAR model has been developed using the binding energy obtained using molecular docking and thermodynamic parameters from DFT calculations.

Automated summary

Hyperglycemia is a complex metabolic condition and a major issue in diabetes mellitus. Developing more effective and safer treatments for diabetes is necessary due to its increasing prevalence across the globe. Inhibiting carbohydrate digestion and lowering glucose formation is one way to manage hyperglycemia. This study investigates the inhibition potential of phytochemicals in Ficus carica against pancreatic amylase and salivary amylase using molecular docking and molecular dynamics simulations. The study also uses density functional theory calculations to analyze electron density delocalization and ADME properties of the compounds. Furthermore, a QSAR model is developed based on binding energy and thermodynamic parameters obtained from molecular docking and DFT calculations.