Comparative COX I Molecular Docking of Phyto-chemicals (Flavonoids, Alkaloids, Lignans and Terpenoids) for Anti-platelet Aggregation Dynamics

Author(s): Acharya Balkrishna, Subarna Pokhrel*, Anurag Varshney*

Journal Name: Current Computer-Aided Drug Design

Volume 17 , Issue 4 , 2021

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Graphical Abstract:


Introduction: Cycloxygenase I (COX I) plays an important role in the pathogenesis of atherothrombosis. Therefore, there is a need of anti-platelet aggregation drugs that decrease thrombus formation.

Methods: Molecular docking of the phytochemicals (flavonoids, alkaloids, terpenoids and lignans) was carried out. Binding energies and the ligand efficiencies of the phytochemicals were compared by standard statistical tool.

Results: Docking showed that their inhibitory activity towards COX I mainly depends on hydrogen bonds between the hydroxyl groups of the polyphenol ligands and the binding sites, π-cation/anion, π-sigma bond, π-alkyl, and π-π T shaped interactions that stabilize the ligand within the active site. Alkaloids are superior over the others to develop as optimal inhibitor compounds of human COX I in terms of ligand efficiency.

Conclusion: Ligand efficiencies fall within the criteria of orally efficacious drugs, and could pave a way for lead anti-platelet drug discovery and subsequent development.

Keywords: Anti-platelet activity, flavonoids, alkaloids, terpenoids, lignans, cycloxygenase I, molecular docking.

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Article Details

Year: 2021
Published on: 30 June, 2020
Page: [571 - 578]
Pages: 8
DOI: 10.2174/1573409916666200630110711
Price: $65

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