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.

引言：环氧合酶 I (COX I) 在动脉粥样硬化血栓形成的发病机制中起重要作用。因此，需要减少血栓形成的抗血小板聚集药物。

方法：对植物化学物质（黄酮类、生物碱、萜类和木脂素）进行分子对接。通过标准统计工具比较植物化学物质的结合能和配体效率。

结果：对接表明它们对COX I的抑制活性主要取决于多酚配体的羟基与结合位点之间的氢键、π-阳离子/阴离子、π-σ键、π-烷基和π-πT形键。在活性位点内稳定配体的相互作用。在配体效率方面，生物碱优于其他生物碱，可开发为人类 COX I 的最佳抑制剂化合物。

结论：配体效率符合口服有效药物的标准，可为先导抗血小板药物的发现和后续开发铺平道路。