Exploring the therapeutic mechanisms of Astonia boonei in diabetes mellitus ligand-based virtual screening with TGR5 Receptor

Abstract

The anti-diabetic effects of Astonia boonei have been demonstrated by several studies, but few have clarified the mode of action of compounds extracted from Astonia boonei as an agonist for the TGR5 pathways in the etiology of diabetes. TGR5 is a membrane protein receptor that has been linked to increased insulin-signaling and is an appropriate target for diabetes treatment. Nevertheless, no commercial medication that specifically targets TGR5 is currently available. This study looked into compounds that were found to be TGR5 agonists and may have therapeutic value in A. boonei. The compounds were selected from the literature and docked with TGR5 receptors. Following their filtration by Lipinski's rule of five (RO5), the compounds were utilized in a molecular docking investigation. Moderate indices for ADMET parameters and non-carcinogenicity were revealed by online web servers' predictions of the hit compounds' drug-likeness, pharmacokinetic, and toxicity features. The potential of compounds from A. boonei that might be explored as therapeutic options in the treatment of diabetes is thus illuminated by this study