Department of Molecular Oncology, Cancer Institute (WIA), Adyar, Chennai, 600036, India.
Department of Molecular Oncology, Cancer Institute (WIA), Adyar, Chennai, 600036, India.
Comput Biol Chem. 2018 Dec;77:442-454. doi: 10.1016/j.compbiolchem.2018.07.013. Epub 2018 Jul 21.
Gastric cancer is a common cancer in the world with higher incidence rates. Micro RNAs (miRNAs) are known to control biological processes and are also involved in the initiation and progression of numerous cancers. The aim of this study was to identify small molecule inhibitors using bioinformatics methods for over-expressed miRNAs that are known to play a major role in the genesis of gastric cancer. Our study included three datasets from Gene expression omnibus (GEO) database and we used bioinformatics tool to identify differentially expressed miRNAs in all the three datasets. Gene ontology and pathway enrichment analysis of the experimentally validated miRNA target genes and their linkage to oncogenesis were analyzed. Target genes thus identified were found to be linked with the major pathways of cancer. We were interested in identifying small molecules which are specific to over-expressed miRNAs which can arrest oncogenesis. Thus, the computer aided high throughput virtual screening was carried out to identify potent small molecules for over expressed miRNAs in gastric cancer using Glide. Based on docking score top five ligands specific for each miRNAs were identified.
胃癌是世界范围内常见的癌症，发病率较高。已知 microRNAs（miRNAs）可以控制生物过程，并且还参与了许多癌症的发生和发展。本研究的目的是使用生物信息学方法鉴定小分子抑制剂，这些抑制剂已知在胃癌的发生中起主要作用。我们的研究包括来自基因表达综合数据库（GEO）的三个数据集，我们使用生物信息学工具来识别所有三个数据集中差异表达的 miRNAs。对实验验证的 miRNA 靶基因的基因本体论和途径富集分析及其与致癌作用的关系进行了分析。因此，确定的靶基因与癌症的主要途径有关。我们感兴趣的是鉴定专门针对过表达 miRNA 的小分子，这些小分子可以阻止致癌作用。因此，使用 Glide 对胃癌中过表达 miRNA 进行了计算机辅助高通量虚拟筛选，以鉴定有效的小分子。根据对接评分，确定了针对每种 miRNA 的前五个特异性配体。
