Comparative COX I Molecular Docking of Phyto-chemicals (Flavonoids, Alkaloids, Lignans and Terpenoids) for Anti-platelet Aggregation Dynamics
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Published:2021-09-21
Issue:4
Volume:17
Page:571-578
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ISSN:1573-4099
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Container-title:Current Computer-Aided Drug Design
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language:en
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Short-container-title:CAD
Author:
Balkrishna Acharya1,
Pokhrel Subarna1ORCID,
Varshney Anurag1ORCID
Affiliation:
1. Drug Discovery and Development Division, Patanjali Research Institute, Patanjali Research Foundation Trust, Roorkee- Haridwar Road, Haridwar-249405, Uttarakhand, India
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.
Publisher
Bentham Science Publishers Ltd.
Subject
Drug Discovery,Molecular Medicine,General Medicine