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

• Published in: Journal of biomolecular structure & dynamics 2024-09, Vol.42 (14), p.7515-7531
• Main Authors: Raman, Anirudh Pratap Singh, Pongpaiboon, Siwat, Bhatia, Rohit, Lal Dabodhia, Kawar, Kumar, Ajay, Kumar, Durgesh, Jain, Pallavi, Sagar, Mansi, Singh, Prashant, Kumari, Kamlesh
• Format: Article
• Language: English
• Subjects: Antioxidants - chemistry; Antioxidants - pharmacology; Computer Simulation; DFT calculations; Ficus - chemistry; Humans; Hypoglycemic Agents - chemistry; Hypoglycemic Agents - pharmacology; molecular docking; Molecular Docking Simulation; Molecular Dynamics Simulation; Molecular dynamics simulations; Phytochemicals - chemistry; Phytochemicals - pharmacology; Plant Extracts - chemistry; Plant Extracts - pharmacology; QSAR studies; α-Amylase
• ISSN: 0739-1102; 1538-0254; 1538-0254
• DOI: 10.1080/07391102.2023.2240425

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 α-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, β-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. Communicated by Ramaswamy H. Sarma