Computational Screening of Phytochemicals in Eupatorium adenophorum Extracts for Modulating Blood Coagulation: A Pharmacoinformatics Study
Authors: Dwivedi Sushmita , Baunthiyal Mamta 
Published: January 2025

aims:

The current investigation aimed to explore the mechanism of action of identified phytocompounds through in silico analysis of different extracts of E. adenophorum for their potential hemostatic and wound healing activity

background:

Wound healing is a natural phenomenon that allows tissue to repair itself after any injury. To minimize any complexity associated with wounds, they are managed with medications. Nowadays, there is growing interest in alternative sources of medication. Scientists are contemplating finding more potential in plant compounds that are promising drug targets in blood coagulation, inflammation, and wound healing research. Although there are well-established pharmaceutical products on the market for blood clotting, identifying the plant-based lead compound is challenging in hemostats and wound care. The phenomenon by which these plant compounds trigger the healing mechanism is still unknown. The current investigation aims to screen the bioactive compounds in Eupatorium adenophorum that are responsible for hemostasis activity.

objective:

The current investigation aims to screen the bioactive compounds in Eupatorium adenophorum that are responsible for hemostasis activity

method:

GC-MS was used to perform chemical profiling of E. adenophorum’s leaf extracts in different solvents. Molecular docking was performed by using AutoDock Vina to screen the identified bioactive molecules against twenty-one target proteins found in the blood coagulation pathway.
To confirm the overall structural stability of protein-ligand interactions, 100 ns molecular dynamics simulations were performed with only A1 domain of the Von Willebrand Factor (1 AUQ), calculating RMSD (Root mean square deviation), C-alpha fluctuations, and RMSF (Root mean square fluctuations) values.

result:

Chemical profiling of E. adenophorum Leaf extracts revealed several bioactive compounds; Viminalol, lupeol, 24-Norusa-3,12-diene, stigmasterol, padmatin, 3,7,11,15-tetramethyl -2-hexadecen-1-ol. Utilizing a structure-based approach, drug design was conducted to identify bioactive compounds that possess hemostatic and wound-healing activity. The three best compounds viz. didymin, 24-norusa-3,12-diene, and viminalol were chosen after it was shown that they had strong interactions with the Von Willebrand factor active region. In silico pharmacokinetic analysis suggests that these compounds are generally non-toxic and ensure drug safety.

conclusion:

Chemical profiling of E. adenophorum Leaf extracts revealed several bioactive compounds; Viminalol, lupeol, 24-Norusa-3,12-diene, stigmasterol, padmatin, 3,7,11,15-tetramethyl -2-hexadecen-1-ol. Utilizing a structure-based approach, drug design was conducted to identify bioactive compounds that possess hemostatic and wound-healing activity. The three best compounds viz. didymin, 24-norusa-3,12-diene, and viminalol were chosen after it was shown that they had strong interactions with the Von Willebrand factor active region. In silico pharmacokinetic analysis suggests that these compounds are generally non-toxic and ensure drug safety. Moreover, by examining various parameters from the simulation’s trajectories, the MDS study confirmed the binding poses and structural stabilities of the docked complexes. Further blood coagulation experiments in animal subjects are required to be conducted, to validate the findings and explore the mechanisms of action of these compounds.

other:

Further blood coagulation experiments in animal subjects are required to be conducted, to validate the findings and explore the mechanisms of action of these compounds.