Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Jouf University, Sakaka, Al-Jouf, Saudi Arabia.
Department of Oral Medicine and Diagnostic Sciences, College of Dentistry, King Saud University, Riyadh, Saudi Arabia.
Front Immunol. 2024 Sep 26;15:1478107. doi: 10.3389/fimmu.2024.1478107. eCollection 2024.
Fasciolosis is a zoonotic infection and is considered a developing deserted tropical illness threatening ruminant productivity and causing financial losses. Herein, we applied immunoinformatics and biophysics studies to develop an epitopes vaccine against using glutathione transferase and Cathepsin L-like proteinase as possible vaccine candidates. Using the selected proteins, B- and T-cell epitopes were predicted. After epitopes prediction, the epitopes were clarified over immunoinformatics screening, and only five epitopes, EFGRWQQEKCTIDLD, RRNIWEKNVKHIQEH, FKAKYLTEMSRASDI, TDMTFEEFKAKYLTE, and YTAVEGQCR were selected for vaccine construction; selected epitopes were linked with the help of a GPGPG linker and attached with an adjuvant through another linker, EAAAK linker. Cholera toxin B subunit was used as an adjuvant. The ExPASy ProtParam tool server predicted 234 amino acids, 25.86257 kDa molecular weight, 8.54 theoretical pI, 36.86 instability index, and -0.424 grand average of hydropathicity. Molecular docking analysis predicted that the vaccine could activate the immune system against . We calculated negative binding energy values. A biophysics study, likely molecular docking molecular dynamic simulation, further validated the docking results. In molecular dynamic simulation analysis, the top hit docked compounds with the lowest binding energy values were subjected to MD simulation; the simulation analysis showed that the vaccine and immune cell receptors are stable and can activate the immune system. MMGBSA of -146.27 net energy (kcal/mol) was calculated for the vaccine-TLR2 complex, while vaccine-TLR4 of -148.11 net energy (kcal/mol) was estimated. Furthermore, the C-ImmSim bioinformatics tool predicted that the vaccine construct can activate the immune system against , eradicate the infection caused by , and reduce financial losses that need to be spent while protecting against infections of The computational immune simulation unveils that the vaccine model can activate the immune system against F; hence, the experimental scientist can validate the finding accomplished through computational approaches.
片形吸虫病是一种人畜共患感染病，被认为是一种正在发展的热带荒漠病，威胁反刍动物的生产力，并造成经济损失。在此，我们应用免疫信息学和生物物理学研究，开发针对谷胱甘肽转移酶和组织蛋白酶 L 样蛋白酶的表位疫苗，将其作为可能的疫苗候选物。使用选定的蛋白质，预测了 B 细胞和 T 细胞表位。在预测表位后，通过免疫信息学筛选对表位进行了阐明，只有五个表位 EFGRWQQEKCTIDLD、RRNIWEKNVKHIQEH、FKAKYLTEMSRASDI、TDMTFEEFKAKYLTE 和 YTAVEGQCR 被选作疫苗构建；通过另一个接头 EAAAK 接头将选定的表位与 GPGPG 接头连接起来，并通过另一个接头 EAAAK 接头将其与佐剂连接起来。霍乱毒素 B 亚基被用作佐剂。ExPASy ProtParam 工具服务器预测 234 个氨基酸，25.86257 kDa 分子量，8.54 理论 pI，36.86 不稳定性指数和 -0.424 平均亲水性。分子对接分析预测，该疫苗可以激活针对 的免疫系统。我们计算了负结合能值。生物物理研究，可能是分子对接分子动力学模拟，进一步验证了对接结果。在分子动力学模拟分析中，对与最低结合能值的顶级命中对接化合物进行了 MD 模拟；模拟分析表明，疫苗和免疫细胞受体是稳定的，可以激活免疫系统。计算得出疫苗-TLR2 复合物的 MMGBSA 为-146.27 净能（千卡/摩尔），而疫苗-TLR4 的 MMGBSA 为-148.11 净能（千卡/摩尔）。此外，C-ImmSim 生物信息学工具预测，该疫苗构建物可以激活针对 的免疫系统，消除由 引起的感染，并减少保护免受 感染所需花费的经济损失。计算免疫模拟揭示了疫苗模型可以激活针对 F 的免疫系统，因此，实验科学家可以验证通过计算方法获得的发现。
