Chimica et Natura Acta
Abstract
Type 2 diabetes mellitus continues to rise and calls for safe therapeutic leads. This study assessed the potential of triterpenoids from bitter melon (Momordica charantia) as AMP-activated protein kinase (AMPK) ligands at the ATP-binding site through an in silico approach. AMPK (PDB ID: 4QFG) was prepared in YASARA; nine M. charantia triterpenoids and metformin were docked in PLANTS. Redocking of staurosporine validated the protocol (RMSD 0.2376 Å; ≤2.0 Å). Kuguacin J (-89.9934), Karavilagenin B ( 86.4084), and Kuguacin R (-85.8514) yielded lower (more favorable) docking scores than metformin (-56.5325) and interacted with hinge residues (Val96 and Glu94/Glu100). As expected, the co-crystallized ligand (staurosporine) showed the most favorable docking score and served as an internal benchmark for pocket definition. Kuguacin J and Kuguacin R fulfilled Lipinski's Rule of Five, whereas Karavilagenin B showed one logP violation. All three compounds demonstrated high predicted intestinal absorption, were predicted as AMES-negative, non-inhibitors of CYP2D6, and potential CYP3A4 substrates. These findings identify the three triterpenoids as promising AMPK ligand candidates warranting further experimental validation.
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Volume
12
Issue
2
First Page
112
Last Page
120
Recommended Citation
Puspitasari, Anita Dwi
(2026)
"In Silico Analysis of Momordica charantia Triterpenoids as Adenosine Monophosphate-Activated Protein Kinase Ligands for Type 2 Diabetes Mellitus Therapy,"
Chimica et Natura Acta: Vol. 14:
Iss.
2,112-120.
DOI: https://doi.org/https://doi.org/10.24198/cna.v14.n2.72516
Available at:
https://journal.unpad.ac.id/cna/vol14/iss2/2
DOI
https://doi.org/10.24198/cna.v14.n2.72516
