saussureamine-c and Acquired-Immunodeficiency-Syndrome

Recently, an important topic of the acquired immunodeficiency syndrome (AIDS) had been published in 2013. In this report, the expression of the IFN-induced myxovirus resistance 2 (MX2) had been defined the function to kill the human immunodeficiency virus (HIV). The screening from the Traditional Chinese Medicine (TCM) database by simulating molecular docking and molecular dynamics could select candidate compounds, which may express MX2 against HIV. Saussureamine C, Crotalaburnine, and Precatorine are selected based on the highest docking score and other TCM compounds. The data from molecular dynamics are helpful in the analysis and detection of protein-ligand interactions. According to the docking poses, hydrophobic interactions, and hydrogen bond with structure variations, this research could assess the interaction between protein and ligand interaction. In addition to the detection of TCM compound efficacy, we suggest that Saussureamine C is better than the others in protein-ligand interaction and the structural variation to express MX2.

Topics: Acquired Immunodeficiency Syndrome; Asparagine; Drugs, Chinese Herbal; Gene Expression Regulation; HIV; Humans; Ligands; Medicine, Chinese Traditional; Molecular Docking Simulation; Molecular Dynamics Simulation; Myxovirus Resistance Proteins; Pyrrolizidine Alkaloids; Tryptophan