Thesis:

Investigating the molecular binding of coagulation factor IX with some plant metabolites by molecular docking method

Hemophiliacs who lack factor 8 cannot activate factor 9 and subsequently the coagulation cascade. In these hemophiliacs, coagulation factors 8 are usually injected when bleeding occurs or to prevent bleeding. A number of these patients, over time and as a result of receiving these factors repeatedly, start making inhibitory or neutralizing antibodies against them. Finding a method that can activate factor 9 independently of factor 8 in these hemophiliacs will not only improve the disease in these people, but it can be safe and not lead to the synthesis of inhibitors. In recent years, modeling methods have been used before laboratory methods to reduce costs. Therefore, it is possible to use the modeling of plant metabolites and their interaction with coagulation factors through bypass routes to stop bleeding in less time with less cost and less complications. The aim of this research is to investigate the molecular connections of coagulation factor 9 with plant metabolites. The binding method of eleven plant metabolites effective on coagulation and its effect on factor 9 was investigated. First, the human factor 9 protein was modeled using the robetta site and the appropriate model was determined by examining the Ramachandran map, QMEAN and Z-Score. Pharmacokinetic properties of models and energy level analysis were done using YASARA Energy Minimization Server and molecular docking with AutoCAD software. By modeling the interaction between eleven plant metabolites and coagulation factor 9 at the atomic level, quercetin was selected as the best binding metabolite to coagulation factor 9.

Keywords: hemophilia, coagulation factor, plant metabolite, docking