Comparative genomics study for identification of drug and vaccine targets in Vibrio cholerae: MurA ligase as a case study
Comparative genomics study for identification of drug and vaccine targets in Vibrio cholerae: MurA ligase as a case study
复制标题
DOI：
10.1016/j.ygeno.2013.12.002
复制
发表时间：
2014-01-01
期刊：
影响因子：
4.4
通讯作者：
Mahapatra, Rajani Kanta
中科院分区：
文献类型：
--
作者：
Chawley, Parmita;Samal, Himanshu Bhusan;Mahapatra, Rajani Kanta
由比较基因组学、代谢途径分析和额外的药物优先参数组成的系统工作流程确定了264种霍乱弧菌蛋白，这些蛋白预计在智人中不存在。其中，40种蛋白质被确定为可能作为潜在药物和疫苗靶点的基本蛋白质。其他优先排序参数将11种蛋白质确定为候选疫苗，而根据药物银行数据库的评估，每种已确定蛋白质的可药性，该数据库将适合作为药物靶标的16种蛋白质优先排序。作为个案研究，我们使用MODELLER(9v12)软件建立了潜在药物靶点之一的Mura连接酶的同源模型。该模型已被进一步探索，以便与来自药物银行数据库的具有药效潜力的抑制剂进行电子对接。本研究结果可为今后霍乱弧菌药物设计和疫苗生产流程中霍乱弧菌蛋白的筛选提供依据。(C)2013 Elsevier Inc.保留所有权利。
A systematic workflow consisting of comparative genomics, metabolic pathways analysis and additional drug prioritization parameters identified 264 proteins of Vibrio cholerae which were predicted to be absent in Homo sapiens. Among these, 40 proteins were identified as essential proteins that could serve as potential drug and vaccine targets. Additional prioritization parameters characterized 11 proteins as vaccine candidates while druggability of each of the identified proteins as evaluated by the Drug Bank database which prioritized 16 proteins suitable for drug targets. As a case study, we built a homology model of one of the potential drug targets, MurA ligase, using MODELLER (9v12) software. The model has been further explored for in silico docking with inhibitors having druggability potential from the Drug Bank database. Results from this study could facilitate selecting V. cholerae proteins for drug design and vaccine production pipelines in future. (C) 2013 Elsevier Inc. All rights reserved.