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This is a Quasi-Experimental study (also classified as: Experimental Study).

November 4, 2025Current Pharmaceutical Biotechnology1 citations

Novel Drug Molecules for Atherosclerosis from Ginkgo biloba, an Endangered Himalayan Herb, Via Pharmacoinformatics Approaches

SCShiwani ChahalChaudhary Devi Lal University ADAbhijit DebnathJaypee Institute of Information Technology PRPooja RidhalChaudhary Devi Lal University

Puntos clave

Bioactive compounds from Ginkgo biloba exhibit potential against atherosclerosis, especially Isoginkgetin and Kaempferol.
Molecular docking studies revealed significant binding affinities surpassing conventional drugs like Bezafibrate.
Analysis tools such as Swiss ADME and AutoDock Vina facilitated the evaluation of compound efficacy and safety.
These findings suggest combinations with Isoginkgetin could enhance therapies targeting complex cardiovascular diseases.

Resumen

Introduction: Atherosclerosis, a chronic inflammatory disease driven by lipid metabolism dysregulation and vascular dysfunction, is a major contributor to cardiovascular diseases (CVDs), which is the leading cause of global mortality. The present study was undertaken to explore the anti-atherosclerosis potential (targeting DPP-IV, ETB, and PPAR-α) of bioactive compounds from Ginkgo biloba L.; the corresponding commercially available drugs, viz. Evogliptin, Bosentan, and Bezafibrate were taken as controls. Methods: Swiss ADME and Protox-II were utilized to evaluate the safety and applicability of G. biloba compounds. MGL Tools and AutoDock Vina were used for molecular docking, followed by analysis with Discovery Studio Biovia. MD simulation was performed for chosen complexes, and the resulting compound was examined for PPI, GO, and KEGG network enrichment using the Shiny GO server. Results: Eight compounds were shortlisted by using SwissADME and Protox-II servers, followed by molecular docking studies with AutoDock Vina. Six compounds exhibited stronger binding affinities against DPP-IV compared to Evogliptin (-7.1 kcal/mol), five outperforming Bosentan (- 7.5 kcal/mol) against ETB, and six better than Bezafibrate (-7.5 kcal/mol) against PPAR-α. Postdocking analysis identified Isoginkgetin for both DPP-IV and ETB receptors, while Kaempferol for PPAR-α. MD simulation studies of Isoginkgetin-DPP-IV, Isoginkgetin-ETB, and Kaempferol- PPAR-α resulted in the ETB-Isoginkgetin complex with the most favourable binding stability, rapid equilibration, and consistent hydrogen bonding. Network pharmacology analysis further highlighted Isoginkgetin's ability to modulate key proteins (CYP19A1, ESR2, GSK3B, XDH, PTGS2) associated with crucial CVD-related pathways. Conclusion: The findings highlight the multi-target therapeutic potential of Isoginkgetin in mitigating the initiation and progression of atherosclerosis.

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