Das Subrata, Talukdar Anupam Das, Nath Rajat, Nath Deepa, Rahaman Ashikur, Bhattacharjee Shamee, Choudhury Manbendra Dutta
Department of Life Science and Bioinformatics, Assam University, Silchar-788011, India.
Department of Botany, Gurucharan College, Silchar 4, Assam, India.
Bioinformation. 2021 Apr 30;17(4):470-478. doi: 10.6026/97320630017470. eCollection 2021.
It is known that molecular changes in apoptotic genes due to mutation may cause disruption of apoptotic pathway resulting in an abrupt increase in cell proliferation. Therefore, it is of interest to identify compounds that could potentially replenish the changes in the apoptotic pathway, resulted from mutation. The gene network analysis using the Network Analyzer Plugin of Cytoscape (3.5.1) shows CFLAR and TRAF2 as influential genes in the apoptotic pathway. Mutation in these genes brings loss in apoptotic property of a cell and thus increases the cell proliferating activity. Thus, data on the molecular docking analysis of four natural compounds from Ottelia alismoides (L.) Pers with the two target proteins were reported. Flupenthixol and desmethylastemizole was found to be two efficient ligand molecules based on ligand-target interaction. In stereochemical quality assessment, the Ramachandran plot analysis of receptors indicates the better stereochemical characteristics for receptor-ligand interaction.
众所周知，由于突变导致的凋亡基因分子变化可能会破坏凋亡途径，从而导致细胞增殖突然增加。因此，识别可能潜在补充因突变导致的凋亡途径变化的化合物是很有意义的。使用Cytoscape（3.5.1）的网络分析仪插件进行的基因网络分析表明，CFLAR和TRAF2是凋亡途径中的有影响力的基因。这些基因的突变会导致细胞凋亡特性丧失，从而增加细胞增殖活性。因此，报告了来自水车前（Ottelia alismoides (L.) Pers）的四种天然化合物与两种靶蛋白的分子对接分析数据。基于配体-靶标相互作用，发现氟哌噻吨和去甲基阿司咪唑是两种有效的配体分子。在立体化学质量评估中，受体的拉氏图分析表明受体-配体相互作用具有更好的立体化学特征。
