Computer-aided drug discovery of the plausible action of curcuminoids and sesquiterpenes in regulating haemorrhage

Purpose: To elucidate the relationship between selected plant-derived phytochemicals and blood clotting mechanisms. Methods: AutoDock 4.2 and Autodock tools 1.5.6 were used to find the best binding sites based on the scores of free energies and the equilibrium constants for binding. The best orientation for ligand-protein binding was studied, and the amino acids involved at the binding interface among selected phytochemicals of plant origin and each protein target were investigated. Results: Demethoxycurcumin proved to be the most favorable in silico binding profile among the tested phytochemicals, as reflected by lower binding free energy values and inhibition constants across the four target proteins; however, experimental validation through in vitro and in vivo studies was required. Conclusion: Demethoxycurcumin can plausibly aid in relieving blood coagulation. Further in vitro, in vivo and clinical studies can be conducted to verify this phytochemical as a potential drug.