Evaluating the Potential Blood Coagulant Activity of Caenothus americanus Compounds: Computational Analysisusing Docking, Physicochemical, and ADMET Studies

Caenothus americanus is a common folk remedy for the treatment of wound bleeding. Certain compounds inthis plant have been shown to reduce clotting time. However, analyzing the effects of various compounds of afolk remedy is a time-consuming and expensive process, therefore, this study employed computational analysesusing docking, physicochemical, and pharmacokinetic servers to identify potential clotting activity inC.americanus compounds. The ADMETlab, SwissADME web servers, Discovery Studio, and Autodock were usedto study the proper binding to target proteins and predict the physicochemical and ADMET properties ofC.americanus compounds. Coagulation factors including activated factor IIa, FVa, FVIIa, FVIIIa, FIXa, FXa, FXIa,FXIIa, and FXIIIa were chosen as target proteins. Docking studies revealed that malic acid, malonic acid, oxalicacid, and succinic acid were effective on coagulation factors, of which, malic acid had better binding to intrinsicpathway factors including FVIIa, FIIa, and FXIIIa (except FVIIIa), oxalic acid to FVIIIa, and malonic acid to FVa andFXa. Moreover, ADMET studies showed the safety profile of these compounds. In conclusion, carboxylic andalcoholic groups of compounds in this plant play a role in interaction with blood coagulation factors.Additionally, based on the ADMET characteristics and suitable pharmacokinetic potentials of these compounds,they can be introduced as blood coagulant candidates with fewer side effects in bleeding disorders. However,further studies are necessary to evaluate the precise components of the C.americanus with the suability to bindcoagulation factors.

کلیدواژه ها:

Caenothus americanus ، molecular docking ، coagulation factors ، ADME