Dataset for andrographoilde and HDAC2 inhibitor an approach to manage for beta thalassemia

Beta thalassemia is a disorder of globin gene synthesis resulting in the absent production of beta globin chain in RBC. The property of inducing gamma globin gene expression by the search for bioactive molecules exhibiting is of great interest. Regulation of HDAC activity by dietary flavones could have important implication in developing epigenetic therapy to regulate the cell gene expression. The data is collected from the possible physical interaction of flavone on human HDAC2 through insilico molecular docking. We used Schrodinger suites to develop computational approaches for estimating drug and target binding affinities. The target enzyme sequence alignments contain 539 amino acid residues, and bioactive compounds that act as ligand molecules were acquired from the plant Andrographis paniculata. This articles provides the dataset binding pattern of Andrographoilde and Vorinostat (SAHA) against their target protein (PDBIDs: 6G3O), respectively. The presented dataset showed that Andrographoilde may be a similar therapeutic agent for managing beta thalassemia as compare to Vorinostat

β地中海贫血（Beta thalassemia）是一类珠蛋白基因合成障碍性疾病，会导致红细胞（RBC）无法正常合成β珠蛋白链。筛选可诱导γ珠蛋白基因表达的生物活性分子，具有重要的研究价值。膳食来源的黄酮类化合物对组蛋白去乙酰化酶（HDAC）活性的调控，在开发调控细胞基因表达的表观遗传治疗策略中具备重要应用前景。本数据集源自通过计算机模拟分子对接（in silico molecular docking）技术，探究黄酮类化合物与人类HDAC2之间潜在的物理相互作用所获得的数据。本研究采用薛定谔（Schrödinger）软件套件开发了用于预测药物与靶点结合亲和力的计算方法。靶点酶的序列比对包含539个氨基酸残基，本研究所用的作为配体分子的生物活性化合物均提取自穿心莲（Andrographis paniculata）。本文提供了Andrographoilde与伏立诺他（Vorinostat, SAHA）分别作用于其靶点蛋白（PDB编号：6G3O）的结合模式数据集。本数据集结果表明，与伏立诺他相比，Andrographoilde或许可作为治疗β地中海贫血的潜在同类治疗药物。