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Antihypertensive potential of diosgenin: A comparative pharmacoinformatics study
Shiwani Chahal1, Abhijit Debnath2, Renu Kumari1
1Department of Biotechnology, Chaudhary Devi Lal University, Sirsa, 125055, Haryana, India.
Computers in Biology and Medicine
|August 14, 2025
Summary
Diosgenin, a natural terpenoid, shows promise as a safer hypertension treatment by effectively targeting the angiotensin II type 1 receptor. Its molecular interactions and non-toxic profile suggest significant therapeutic potential for cardiovascular health.
Area of Science:
- Pharmacology and Natural Product Chemistry
- Cardiovascular Research
- Computational Chemistry
Background:
- Hypertension affects 1.28 billion globally, necessitating safer and more effective treatments due to existing drug side-effects.
- The angiotensin II type 1 receptor (AT1R) is a key target for hypertension management.
- Natural products offer a promising avenue for novel drug discovery.
Purpose of the Study:
- To investigate the antihypertensive potential of natural terpenoids targeting the AT1R.
- To identify lead compounds with superior efficacy and safety profiles compared to current treatments.
- To elucidate the molecular mechanisms underlying the action of promising candidates.
Main Methods:
- In silico screening of 36 natural terpenoids using Lipinski's rule of five and ADMET profiling.
- Molecular docking and microsecond molecular dynamics simulations to assess binding affinity and stability.
- In vitro cytotoxicity assays on HaCaT cells to evaluate safety.
- Bioinformatic analyses (PPI network, KEGG pathway) to identify molecular targets and pathways.
Main Results:
- Diosgenin and Neoandrographolide were identified as lead compounds with strong AT1R binding affinities.
- Diosgenin demonstrated superior binding affinity, thermodynamic stability, and a favorable non-toxic profile compared to the positive control (LCA).
- Molecular dynamics simulations confirmed Diosgenin's ability to stabilize the AT1R protein.
- In vitro studies showed no cytotoxicity of Diosgenin in normal keratinocytes.
- Bioinformatic analysis suggested potential roles for Diosgenin in regulating vascular and endothelial functions via targets like IGF1R and JAK2.
Conclusions:
- Diosgenin is a promising natural therapeutic candidate for hypertension treatment.
- Its favorable safety profile and potent AT1R interaction warrant further clinical investigation.
- Diosgenin may offer a novel mechanism for managing hypertension through multiple molecular pathways.
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