Computational approaches to discover a Kaempferol derivative extracted from Senna alexandrina as Escherichia coli enzyme (MurF) inhibitor by molecular docking, molecular dynamics simulation, and ADME-Tox.

Escherichia coli is presented in the human intestines as a harmless bacterium, but if it exceeds the normal threshold, it will be pathogenic bacteria causing other pathogens to grow faster; there are also subspecies, each of which causes a different disease, such as intestinal or urinary infections, which can be severe. A theoretical study on the Kaempferol derivative compounds, which belongs to the flavonoids extracted from Senna Alexandrina plant as part of medicinal plant-based drugs and five other derivatives (collected according to literature) against Escherichia coli UDPMurNAc-tripeptide d-alanyl-d-alanine-adding enzyme (MurF) as a therapeutic target. The antibacterial effect of Senna alexandrina was studied using computational molecular docking to investigate the interaction type between Kaempferol derivatives and MurF. In addition, molecular dynamics simulation for M1-Kaempferol derivative and MurF complex show high stability over time (0–100 ns). The toxicity of Kaempferol derivative as a potential drug was determined by ADME-Tox profile for M1-Kaempferol derivative to show their ability to intervene in an antibacterial drug. [ABSTRACT FROM AUTHOR]