ArticlePloS one2026
Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations.
Article in PloS one, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
introductionCaralluma tuberculata, a medicinal plant from the Apocynaceae family, has been traditionally used to manage diabetes due to its rich secondary metabolite content. METHODOLOGY: This study employed LC/ESI-MS/MS analysis to identify bioactive compounds in C. tuberculata, followed by in silico screening for their inhibitory effects on key carbohydrate-digesting enzymes-alpha-amylase, sucrase, and alpha-glucosidase associated with type 2 diabetes. A total of 57 compounds were evaluated through molecular docking, toxicity prediction, drug-likeness analysis, and molecular dynamics (MD) simulations.
resultsAmong these, luteolin exhibited the highest binding affinities with amylase (-9.725 kcal/mol), sucrase (-8.19 kcal/mol), and alpha-glucosidase (-7.842 kcal/mol), while also demonstrating no predicted toxicity. MD simulations over 60 ns revealed stable root mean square deviation (RMSD) profiles for all protein-ligand complexes, confirming system stability. Free binding energy calculations (MM-PBSA and MM-GBSA) further suggested that luteolin had stronger, more stable interactions with amylase and sucrase compared to glucosidase.
conclusionThis study provides a comprehensive computational evaluation of luteolin derived from Caralluma tuberculata, offering detailed insights into its enzyme-specific interactions with key carbohydrate hydrolyzing enzymes relevant to type 2 diabetes. Although the results are promising, experimental and clinical validation is essential to confirm luteolin's therapeutic efficacy for managing type 2 diabetes.
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