title: Insight into HIV of IFN-induced myxovirus resistance 2 (MX2) expressed by traditional Chinese medicine.
abstract: 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.
authors.affiliation: Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan.
authors.forename: Tzu-Chieh
authors.initials: TC
authors.lastname: Hung
authors.affiliation: Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan ; School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan ; Department of Neurosurgery, China Medical University Hospital, No. 2 Yude Road, North District, Taichung 40447, Taiwan.
authors.forename: Wen-Yuan
authors.initials: WY
authors.lastname: Lee
authors.affiliation: Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan ; School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan ; Department of Anesthesiology, China Medical University Hospital, Taichung 40447, Taiwan.
authors.forename: Kuen-Bao
authors.initials: KB
authors.lastname: Chen
authors.affiliation: School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan.
authors.forename: Yueh-Chiu
authors.initials: YC
authors.lastname: Chan
authors.affiliation: Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan ; School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan ; Research Center for Chinese Medicine & Acupuncture, China Medical University, Taichung 40402, Taiwan ; Human Genetic Center, Department of Medical Research, China Medical University Hospital, Taichung 40447, Taiwan.
authors.forename: Calvin Yu-Chian
authors.identifier: 0000-0003-3306-250X
authors.initials: CY
authors.lastname: Chen
mesh_terms: D000163:Acquired Immunodeficiency Syndrome / Q000188:drug therapy* / Q000235:genetics / Q000821:virology; D001216:Asparagine / Q000031:analogs & derivatives / Q000737:chemistry / Q000627:therapeutic use; D004365:Drugs, Chinese Herbal / Q000737:chemistry* / Q000627:therapeutic use; D005786:Gene Expression Regulation / Q000187:drug effects; D006678:HIV / Q000187:drug effects / Q000235:genetics; D006801:Humans; D008024:Ligands; D008516:Medicine, Chinese Traditional; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D064547:Myxovirus Resistance Proteins / Q000037:antagonists & inhibitors / Q000096:biosynthesis*; D011763:Pyrrolizidine Alkaloids / Q000737:chemistry / Q000627:therapeutic use; D014364:Tryptophan / Q000031:analogs & derivatives / Q000737:chemistry / Q000627:therapeutic use
chemical_list: D004365:Drugs, Chinese Herbal; D008024:Ligands; C579068:MX2 protein, human; D064547:Myxovirus Resistance Proteins; D011763:Pyrrolizidine Alkaloids; C000595384:saussureamine C; C021733:precatorine; C053598:anacrotine; D001216:Asparagine; D014364:Tryptophan