In silico investigation of factor xa inhibition of anticoagulant phytochemicals of medicinal plants grown in turkey

Multi-organ dysfunction triggered by different factors is a clinical syndrome and one of the leading causes of death in intensive care units. Disseminated intravascular coagulation (DIC) is known to be one of the causes of multiple organ dysfunction syndrome with an annual incidence of 51%. DIC disrupts blood flow by causing both microvascular and macrovascular coagulation. The main approach in the treatment of DIC is the elimination of the underlying pathological condition causing DIC, supportive treatment and correction of the coagulation mechanism. Anticoagulant therapies include the use of factor Xa inhibitors. Synthetic drugs, including these inhibitors, are known to have many common and serious side effects. Plants containing phytochemical compounds have been used in the treatment of many diseases from past to present because they are less toxic and have fewer side effects compared to synthetic drugs. It is known that there are different plants with anticoagulant properties in the literature. Traditionally, the current drug development process takes high cost and long time. In this context, bioinformatics and molecular docking have accelerated the process by enabling rapid and cost-effective screening of large numbers of compounds. Molecular docking analysis reduces costs and saves time in the drug development process. In this study, the interactions between Factor Xa and phytochemicals of plants growing in Turkey with anticoagulant properties were investigated by molecular docking method. Using literature search and databases, 946 phytochemicals were identified from 14 plants. The analysis results were filtered using the reference ligand in the protein and the reference value determined by the literature and showed binding energies equal to or lower than 16 phytochemical references. In the ADME/T analysis, it was observed that Moschamine (-9.2 kcal/mol) among these molecules had higher drug similarity and pharmokinetic properties compared to the reference. According to the findings obtained, further studies are required to investigate the potential use of these phytochemicals in the treatment of DIC, together with the usability of the identified phytochemicals as Factor Xa inhibitors. It is thought that our study will provide a basis for in vitro and in vivo studies.