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. 2025 Mar 27;18(4):474.
doi: 10.3390/ph18040474.

Comprehensive Studies on the Regulation of Type 2 Diabetes by Cucurbitane-Type Triterpenoids in Momordica charantia L.: Insights from Network Pharmacology and Molecular Docking and Dynamics

Yang Niu  1 , Peihang Li  1 , Zongran Pang  1
Affiliations

Comprehensive Studies on the Regulation of Type 2 Diabetes by Cucurbitane-Type Triterpenoids in Momordica charantia L.: Insights from Network Pharmacology and Molecular Docking and Dynamics

Yang Niu et al. Pharmaceuticals (Basel). .

Abstract

Background/Objectives:Momordica charantia L. (M. charantia), a widely cultivated and frequently consumed medicinal plant, is utilized in traditional medicine. Cucurbitane-type triterpenoids, significant saponin components of M. charantia, exhibit hypoglycemic effects; however, the underlying mechanisms remain unclear. Methods: This study utilized comprehensive network pharmacology to identify potential components of M. charantia cucurbitane-type triterpenoids that may influence type 2 diabetes mellitus (T2DM). Additionally, molecular docking and molecular dynamics studies were performed to assess the stability of the interactions between the selected components and key targets. Results: In total, 22 candidate active components of M. charantia cucurbitane-type triterpenoids and 1165 disease targets for T2DM were identified through database screening. Molecular docking and molecular dynamics simulations were conducted for five key components (Kuguacin J, 25-O-methylkaravilagenin D, Momordicine I, momordic acid, and Kuguacin S) and three key targets (AKT1, IL6, and SRC), and the results demonstrated stable binding. The experimental results indicate that the interactions between momordic acid-AKT1 and momordic acid-IL6 are stable. Conclusions: Momordic acid may play a crucial role in M. charantia's regulation of T2DM, and AKT1 and IL6 seem to be key targets for the therapeutic action of M. charantia in managing T2DM.

Keywords: Momordica charantia L.; cucurbitane-type triterpenoids; molecular docking; molecular dynamics simulation; network pharmacology; type 2 diabetes.

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Conflict of interest statement

The authors declare no conflicts of interest.

Figures

Figure 1
Figure 1
Structural formulas of 22 candidate active components of cucurbitane-type triterpenoids found in M. charantia. (A) Momordicine I. (B) Kuguacin J. (C) Kuguacin R. (D) Kuguacin N. (E) 25-O-methylkaravilagenin D. (F) 3, 7, 25-Trihydroxycucurbita-5, 23-dien-19-al. (G) Karavilagenin D. (H) momordic acid. (I) Kuguacin A. (J) Kuguacin B. (K) Kuguacin C. (L) Kuguacin E. (M) Kuguacin F. (N) Kuguacin H. (O) Kuguacin I. (P) Kuguacin K. (Q) Kuguacin L. (R) Kuguacin M. (S) Kuguacin O. (T) Kuguacin P. (U) Kuguacin Q. (V) Kuguacin S.
Figure 2
Figure 2
Screening of common and key targets. (A) Venn diagram illustrating component and disease targets. (B) Process of PPI network analysis. (C) Diagram of the component–disease–target interaction process.
Figure 3
Figure 3
Charts for GO and KEGG enrichment analysis. (A) Target-enriched GO pathway histogram. (B) Target-enriched GO pathway bubble plot. (C) Target protein-enriched KEGG pathwayhistogram. (D) Target protein-enriched KEGG pathway bubble plot.
Figure 4
Figure 4
Display of molecular docking results: (A) AKT1–momordic acid. (B) IL6–momordic acid. (C) SRC–momordic acid.
Figure 5
Figure 5
Display of molecular dynamics simulation results. (A) Root mean square deviation. (B) Radius of Gyration. (C) Solvent-accessible surface area. (D) Hydrogen bonding situation. (E) Root mean square fluctuation of AKT1–momordic acid. (F) Root mean square fluctuation of IL6–momordic acid. (G) Root mean square fluctuation of SRC−momordic acid−Chain A. (H) Root mean square fluctuation of SRC−momordic acid−Chain B.
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