Multi-drug resistant Vibrio vulnificus is a Gram-negative bacillus responsible for diseases, such as: sepsis, septicemia, gastroenteritis, and fatal necrotizing fasciitis in humans. The treatment and prevention of V. vulnificus infections are challenging because of resistance to antibiotics and the non-availability of a licensed vaccine. Considering this, an in-silico based approach comprising subtractive proteomics, immunoinformatics, molecular docking, and dynamics simulation studies is applied herein to identify potential epitope vaccine candidates for the mentioned pathogen. Two potential vaccine candidates: vibC and flgL are filtered based on essentiality, outer membrane localization, virulence, antigenic, pathway mapping, and cellular protein-protein network analysis. Using immunoinformatic tools, 9-mer B-cell derived T-cell antigenic epitopes are predicted for the said shortlisted two proteins that are demonstrating excellent affinity for predominant HLA allele (DRB1*0101) in human population. Screened peptides are used further in multi-epitope peptide designing and linked to an adjuvant to enhance the immunogenic properties of the designed construct. Furthermore, the construct was docked blindly to TLR4 immune receptor, and analyzed in conformational dynamics simulation to decipher the complex affinity and understand time dependent behavior, respectively. We expect this designed in silico construct to be useful for vaccinologists to evaluate its immune protective efficacy in in vivo animal models.

中文翻译：

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一种新型多表位肽疫苗的免疫信息学设计，可以对抗由创伤弧菌引起的多药耐药性感染。

多药耐药性弧菌是一种革兰氏阴性杆菌，负责人类的败血症，败血病，肠胃炎和致命性坏死性筋膜炎等疾病。由于对抗生素的抗药性和无法获得许可的疫苗，治疗和预防V. vulnificus感染具有挑战性。考虑到这一点，本文采用包括减数蛋白质组学，免疫信息学，分子对接和动力学模拟研究在内的基于计算机内的方法来识别所述病原体的潜在表位疫苗候选物。根据必需性，外膜定位，毒力，抗原性，途径作图和细胞蛋白质-蛋白质网络分析，对两种潜在的候选疫苗：vibC和flgL进行过滤。使用免疫信息学工具，预测了上述入围的两种蛋白的9-mer B细胞衍生T细胞抗原表位，这些蛋白在人群中与主要HLA等位基因（DRB1 * 0101）表现出优异的亲和力。筛选的肽进一步用于多表位肽设计中，并与佐剂连接以增强所设计构建体的免疫原性。此外，该构建体与TLR4免疫受体盲连接，并在构象动力学仿真中进行了分析，以分别解析复杂的亲和力并了解时间依赖性行为。我们希望这种设计的计算机构建体可用于疫苗接种者评估其在体内动物模型中的免疫保护功效。