In-silico Assessment of Polyherbal Oils as Anti-diabetic Therapeutics

Amul S Bahl; Vipin Kumar Verma; Vaishali Prajapati; Jagriti Bhatia; Dharamvir Singh Arya

doi:10.2174/0115734099267172231012070353

In-silico Assessment of Polyherbal Oils as Anti-diabetic Therapeutics

Curr Comput Aided Drug Des. 2023 Oct 23. doi: 10.2174/0115734099267172231012070353. Online ahead of print.

Authors

Amul S Bahl¹, Vipin Kumar Verma², Vaishali Prajapati², Jagriti Bhatia², Dharamvir Singh Arya²

Affiliations

¹ Department of Research, Development, and Innovation, God's Own Store LLP, New Delhi, 110065, India.
² Deptartment of Pharmacology, All India Institute of Medical Sciences, New Delhi, 110029, India.

PMID: 37873913
DOI: 10.2174/0115734099267172231012070353

Abstract

Background: Diabetes mellitus (DM) is characterized by elevated blood glucose levels either due to insufficient insulin production, defective insulin action, or both. It affects nearly 537 million individuals worldwide. Pharmacological treatment involves the use of oral antidiabetic agents as mono or combination therapy that effectively aids in controlling hyperglycemia. Despite providing therapeutic benefits, these medications limit their use owing to adverse side effects. Certain natural products, including essential oils, have promising anti-diabetic properties.

Objective: The present study explores the effectiveness of two polyherbal oils and their compound towards the treatment of DM based on an In-silico approach to drug investigations.

Methods: Compounds present in the polyherbal oil formulation were identified using GCMS/MS analysis. Selected compounds undergo molecular docking with the receptor, and proteins play an important role in DM. The potential compounds showing higher interactions than the known inhibitors or inducers were evaluated using molecular dynamic simulations RMSD values.

Results: The compounds identified through GC-MS analysis possess anti-diabetic and antiinflammatory properties. With the aid of in silico prediction methods, compounds such as geraniol, cinnamaldehyde, anethole, caryophyllene, terpinyl acetate, cymene, linalool, menthol, Phenol,2-methoxy-3-(2-propenyl), and 2,6- octadienal,3,7-dimethyl were identified as strong binders of GLUT4 and insulin receptor proteins. Geraniol and Phenol,2-methoxy-3-(2-propenyl) interaction with GLUT4 were of particular importance owing to their conformational stability.

Conclusion: Our data suggest an agonistic effect of compounds on target proteins aiding in enhanced insulin activity and could serve as a potential anti-diabetic agent.

Keywords: Gas Chromatography-Mass Spectrometry; Polyherbal oil; anti-diabetics; molecular dynamics simulations; protein-ligand docking.