Virtual Screening and Molecular Docking Studies of Equisetum arvense Compounds as Activator of CoagulationFactor VII a, A Comparative Analysis with a Chemical Drug

Equisetum arvense (E.arvense) is a common folk remedy for the treatment of wound bleeding. It has been foundthat some of the compounds in this plant have a similar structure to blood coagulant compounds. However,conducting experiment analysis on the effects of various compounds of a folk remedy is time-consuming andexpensive. Therefore, this study employed computational analyses, such as docking, physicochemical, andpharmacokinetic servers, to identify potential clotting activity in the compounds of E.arvense. In this context,the ADMET lab, SwissADME web servers, Discovery Studio, and Autodock were used to assess the properbinding to target proteins and predict their physicochemical and ADMET (adsorption, distribution, metabolism,excretion, and toxicity) properties. Coagulation factor (F) VIIa was selected as target protein and docking studiesrevealed that all compounds were effective on this factor, while ۳-amino-۳propanoic acid showing betterbinding results. Moreover, ADMET studies showed the safety profile of these compounds. In conclusion,carboxylic groups ۱,۲-dimethyl-l,۴-ezaphenanterin ۳-carboxylic acid, ۳-amino-۳propanoic acid, cinnamic acid,and ۲-bromo-۴ ۵-dimethoxycinnamic acid, along with alcoholic groups of bisphophonic acid and ۲-methyl-۱,۴-naphtoquinon play a role in interacting with FVIIa. Additionally, based on the ADMET characteristics and suitablepharmacokinetic potentials of these compounds, they could be introduced as candidates for blood coagulantswith fewer side effects in bleeding disorders. However, further studies are necessary to evaluate the precisecomponents of E.arvense with the ability to bind coagulation factors.

کلیدواژه ها:

Equisetum arvense ، molecular docking ، coagulation factor VIIa ، plant ، ADMET