In Silico Study Active Compounds of Jamu Against Pre-Eclampsia Through Anti-Vasoconstriction and Anti-Inflammation

Abstract

Preeclampsia is one of serious pregnancy-related condition that marked by elevated blood pressure and proteinuria that typically emerges during the second trimester or above 20 week, this disease become the second common cause of maternal death globally per year. One factors that can initiate preeclampsia are immunologic factor. Preeclampsia is started with abnormal trophoblast development and poor or shallow placental blood vessel development. Several protein that are induce by pre eclampsia are ACE1 (as vasoconstrictor), p38α, and JNK (stress-related protein and induce inflammation). One of the natural medicine in Indonesia is a “Jamu” that refers to traditional herbal medicine derived from natural ingredients such as herbs, roots, and spices.. In this research we are trying to predict several compounds in early-month pregnant jamu to tackle activation of ACE1, JNK, and p38α. Firstly, all of jamu compound was screened using Lipinski and bioavaibility test. Then, all of the jamu compound that pass the test before will be docked with ACE1, JNK, and p38α using Vina wizard in PyRx. The highest affinity in docking result will be visualized using Biovia Discovery Studio 2019, and will advance to molecular dynamics simulation test to determine stability of the complex in cell environment. The result show that kaempferol can stabily bind to p38α protein, with only induce minimum fluctuation in all RMSD and RMSF result. Piperanine can stabily bind JNK protein with also minimum fluctuation in all RMSD and RMSF result. Both kaempferol and piperanine did’t violate any Lipinski rule and Bioavaibility test.