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

Abstract

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

Keywords:

• α-Amylase
• molecular docking
• DFT calculations
• QSAR studies
• Molecular dynamics simulations

Acknowledgement

Authors convey thanks to Prof. B. Jayaram, Incharge, SCFBion, Indian Institute of Technology, Delhi, India for accessing the facilities.

Disclosure statement

The authors, Kamlesh Kumari and Rohit Bhatia (the Corresponding authors) on behalf of all authors declare that this manuscript is original, has not been published before and is not currently being considered for publication elsewhere. I further confirm that the order of authors listed in the manuscript has been approved by all of us. There is also no conflict of interest in any way.

Authors’ contributions

Anirudh Pratap Singh Raman, Siwat Pongpaiboon, Ajay Kumar, Durgesh Kumar- Performing experiment and writing of draft; Kawar Lal Dabodhia, Pallavi Jain and Mansi Sagar- Collection of literature, performing experiment and writing of draft; Prashant Singh and Pallavi Jain- Writing and editing of manuscript; Rohit Bhatia and Kamlesh Kumari—Conceptualization and editing the manuscript.

Additional information

Funding

The author(s) reported there is no funding associated with the work featured in this article.