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Integrative network and structural analysis of Pinus derived phytosterols in diabetes associated pathways
P Roshan Ali1,2, Gutti Krishna Sri1, Gojuvaka Sravanthi1
1Department of Pharmacology, CMR College of Pharmacy, Kandlakoya, Medchal, Telangana 501 401 India.
In Silico Pharmacology
|July 6, 2026
Summary
Phytosterols from Pinus species show potential in diabetes treatment by interacting with key endocrine proteins like CYP17A1 and SHBG. This study explores their molecular mechanisms for managing metabolic disorders.
Area of Science:
- * Computational biology
- * Phytochemistry
- * Endocrinology
Background:
- * Diabetes mellitus is a growing global health concern.
- * Pinus species contain bioactive phytosterols with largely unknown molecular interactions relevant to diabetes.
- * Endocrine-related pathways are implicated in diabetes and its complications.
Purpose of the Study:
- * To investigate the molecular interactions of Pinus-derived phytosterols (β-sitosterol and 24-nor-cholest-5,22E-dien-3β-ol) with diabetes-related endocrine targets.
- * To identify potential therapeutic targets and mechanisms for phytosterol-based diabetes management.
- * To elucidate the binding affinities and structural stability of these interactions.
Main Methods:
- * Integrative computational workflow combining network pharmacology and molecular docking.
- * Network pharmacology identified key protein targets (ESR1, AR, SHBG, CYP17A1) in endocrine resistance pathways.
- * Molecular docking (SwissDock) and protein flexibility analysis (CABS-flex 2.0) assessed binding interactions and stability.
Main Results:
- * Network pharmacology identified ESR1, AR, SHBG, and CYP17A1 as central nodes in diabetes-related endocrine resistance.
- * Molecular docking predicted favorable binding interactions of the phytosterols, particularly with CYP17A1 and SHBG.
- * Protein flexibility analysis confirmed the structural stability of key protein-phytosterol complexes.
Conclusions:
- * Pinus-derived phytosterols, specifically β-sitosterol and 24-nor-cholest-5,22E-dien-3β-ol, exhibit promising molecular interactions with diabetes-associated endocrine targets.
- * These findings suggest a potential role for these phytosterols in managing diabetes through modulation of endocrine pathways.
- * The study provides a molecular basis for further investigation into phytosterol-based diabetes therapies.
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