In silico evaluation of N-methyl-1- adamantaneacetamide and 3′,4′-di-O- methyl ellagic acid-4α-La-rhamnopyranoside from asystasia gangetica and synadenium glaucescens pax as potential antidiabetic agents
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Date
2026
Journal Title
Journal ISSN
Volume Title
Publisher
Springer Nature Link
Abstract
Background: Type 2 diabetes mellitus (T2DM) remains a worldwide health issue,
requiring the development of new therapeutic agents with better effectiveness and
safety. Plant-based compounds show promising potential, and computational methods
allow efficient evaluation of their pharmacological properties.
Methodology: This study used molecular docking, ADME prediction, and molecular
dynamics simulations to assess secondary metabolites from Asystasia gangetica and
Synadenium glaucescens pax against important diabetic targets, including PPARγ, 11β-
HS1, DPP4, and SGLT2.
Results: In silico analysis of secondary metabolites from A. gangetica and S. glaucescens
pax identified 15 compounds likely to interact with selected proteins involved in blood
sugar regulation. N-methyl-1-adamantaneacetamide and benzyl β-D-glucopyranoside
demonstrated favourable ADME properties and showed strong binding energies. The
highest binding energy observed was – 182.32 ± 11.49 kJ/mol with 3′,4′-di-O-methyl
ellagic acid-4α-L-rhamnopyranoside in the PPAR system. Additionally, despite its robust
van der Waals and electrostatic interactions, the considerable positive polar solvation
energy notably affected the overall binding energy of 3′,4′-di-O-methyl ellagic acid-
4α-L-rhamnopyranoside. Conversely, the lower polar solvation energy of N-methyl-1-
adamantaneacetamide improved its overall binding energy, making it the ligand with
the most favourable total binding energy within the PPAR system.
Conclusion: The in-silico analysis indicates that N-methyl-1-adamantaneacetamide
from Asystasia gangetica and 3′,4′-di-O-methyl ellagic acid-4α-L-rhamnopyranoside
from Synadenium glaucescens are promising multi-target compounds for blood sugar
regulation. Molecular dynamics simulations favour N-methyl-1-adamantaneacetamide
for the Pparγ receptor and 3′,4′-di-O-methyl ellagic acid-4α-L-rhamnopyranoside
for the SGLT2 receptor as the most effective ligands owing to their optimal binding
Description
Discover Pharmaceutical Sciences
Keywords
Blood sugar disorder, Asystasia gangetica, Synadenium glaucescens, Swiss ADME, Autodock vina, Molecular dynamic simulation
Citation
https://doi.org/10.1007/s44395-025-00036-y