Hung Tzu-Chieh, Lee Wen-Yuan, Chen Kuen-Bao, Chan Yueh-Chiu, Chen Calvin Yu-Chian
Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan.
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 City 40447, Taiwan.
Biomed Res Int. 2014;2014:205890. doi: 10.1155/2014/205890. Epub 2014 Jun 12.
Acquired immunodeficiency syndrome (AIDS), caused by human immunodeficiency virus (HIV), has become, because of the rapid spread of the disease, a serious global problem and cannot be treated. Recent studies indicate that VIF is a protein of HIV to prevent all of human immunity to attack HIV. Molecular compounds of traditional Chinese medicine (TCM) database filtered through molecular docking and molecular dynamics simulations to inhibit VIF can protect against HIV. Glutamic acid, plantagoguanidinic acid, and Aurantiamide acetate based docking score higher with other TCM compounds selected. Molecular dynamics are useful for analysis and detection ligand interactions. According to the docking position, hydrophobic interactions, hydrogen bonding changes, and structure variation, the study try to select the efficacy of traditional Chinese medicine compound Aurantiamide acetate is better than the other for protein-ligand interactions to maintain the protein composition, based on changes in the structure.
获得性免疫缺陷综合征（艾滋病）由人类免疫缺陷病毒（HIV）引起，由于该疾病的迅速传播，已成为一个严重的全球性问题且无法治愈。最近的研究表明，VIF是HIV的一种蛋白质，可阻止人类所有免疫细胞攻击HIV。通过分子对接和分子动力学模拟筛选出的中药分子化合物能够抑制VIF，从而预防HIV感染。与其他所选中药化合物相比，谷氨酸、车前胍氨酸和醋酸橙酰胺的对接得分更高。分子动力学有助于分析和检测配体相互作用。根据对接位置、疏水相互作用、氢键变化和结构变异，该研究试图选择醋酸橙酰胺这种中药化合物，基于结构变化，其在蛋白质-配体相互作用以维持蛋白质组成方面的效果优于其他化合物。
