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

Author(s):

Acharya Balkrishna, Subarna Pokhrel* and Anurag Varshney   Pages 1 - 8 ( 8 )

Abstract:


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

Methods: Molecular docking of the phytochemicals (flavonoids, alkaloids, terpenoids and lignans) 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, πcation/anion, π-sigma bond, π-alkyl, and π-π T shaped interactions that stabilize the ligand within the active site.

Results: Alkaloids are superior over the others to develop as optimal inhibitor compounds of human COX I in terms of ligand efficiency.

Conclusion: Which fall within the criteria of orally efficacious drugs, and could pave a way for lead antiplatelet drug discovery and subsequent development.

Keywords:

Antiplatelet activity, flavonoids, alkaloids, terpenoids, lignans, cycloxygenase I, molecular docking.

Affiliation:

Drug Discovery and Development Division, Patanjali Research Institute, Patanjali Research Foundation Trust, Roorkee-Haridwar Road, Haridwar-249405, Uttarakhand, Drug Discovery and Development Division, Patanjali Research Institute, Patanjali Research Foundation Trust, Roorkee-Haridwar Road, Haridwar-249405, Uttarakhand, Drug Discovery and Development Division, Patanjali Research Institute, Patanjali Research Foundation Trust, Roorkee-Haridwar Road, Haridwar-249405, Uttarakhand



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