Regon Preetom, Gogoi Dhrubajyoti, Rai Ashok Kumar, Bordoloi Manabjyoti, Bezbaruah Rajib Lochan
Centre for Bioinformatics Studies, Dibrugarh University, Dibrugarh, Assam.
DBT-Bioinformatics Infrastructure Facility, Biotechnology Division, CSIR-North East Institute of Science and Technology (CSIR), Jorhat, Assam.
Bioinformation. 2014 Feb 19;10(2):76-80. doi: 10.6026/97320630010076. eCollection 2014.
Acquired immunodeficiency syndrome (AIDS) is a disease of the human immune system caused by the human immunodeficiency virus (HIV). The integrase (IN) enzyme of HIV interacts with several cellular and viral proteins during the integration process. Thus, it represents an appropriate target for antiretroviral drugs (ARVs). We performed virtual screening of database compounds and designed analogues using Elvitegravir (EVG) as a standard compound. The 378 screened compounds were retrieved from ZINC, ChemSpider, PubChem, and ChemBank Chemical Databases based on chemical similarity and literature searches related to the structure of EVG. The Physiochemical properties, Bioactivity, Toxicity and Absorption, Distribution, Metabolism and Excretion of Molecules (ADME) of these compounds were predicted and docking Experiments were conducted using Molegro Virtual Docker software. The docking and ADME suggested very significant results in regard to EVG. The MolDock and Rerank scores were used to analyze the results. The compounds ZINC26507991 (-84.22), Analogue 9 (-68.49), ZINC20731658 (-66.79), ZINC00210363 (-43.44) showed better binding orientation with IN receptor model with respect to EVG (182.52). The ZINC26507991 has showed significant ADME result.
获得性免疫缺陷综合征（艾滋病）是一种由人类免疫缺陷病毒（HIV）引起的人类免疫系统疾病。HIV的整合酶（IN）在整合过程中与多种细胞和病毒蛋白相互作用。因此，它是抗逆转录病毒药物（ARV）的一个合适靶点。我们以埃替格韦（EVG）为标准化合物，对数据库化合物进行虚拟筛选并设计类似物。根据与EVG结构相关的化学相似性和文献检索，从ZINC、ChemSpider、PubChem和ChemBank化学数据库中检索出378种筛选化合物。预测了这些化合物的物理化学性质、生物活性、毒性以及分子的吸收、分布、代谢和排泄（ADME），并使用Molegro Virtual Docker软件进行对接实验。对接和ADME实验得出了与EVG相关的非常显著的结果。使用MolDock和重新排序分数来分析结果。化合物ZINC26507991（-84.22）、类似物9（-68.49）、ZINC20731658（-66.79）、ZINC00210363（-43.44）相对于EVG（182.52）与IN受体模型显示出更好的结合方向。ZINC26507991显示出显著的ADME结果。
