Md Ashiq S J, Snekha A C, Muthu Kumar T, Dhivya Dharshini U, Ashiru Aliyu Zainulabidin
Department of Biotechnology, Bannari Amman Institute of Technology, Sathyamangalam, Tamil Nadu, 638401, India.
School of Sciences and Humanities, SR University, Warangal, Telangana, 506371, India.
Mol Biotechnol. 2025 Apr 29. doi: 10.1007/s12033-025-01442-4.
White spot syndrome disease (WSSD) is a contagious disease caused by white spot syndrome virus (WSSV) in shrimp aquaculture. Given its high degree of contagiousness, controlling its rapid spread has proven to be challenging, causing significant economic loss to farmers. To prevent these losses, farmers often resort to the use of large doses of general aquaculture antibiotics. However, prolonged exposure to such antibiotics can lead to adverse effects for both the shrimp and the humans consuming them. Additionally, this practice contributes to the global issue of antimicrobial resistance. Currently, there are no vaccines or antibiotics that specifically target this virus. Therefore, exploring potential compounds through virtual screening offers a promising avenue for finding effective solutions. A total of 1683 phytochemical metabolites from 40 medicinal plants were screened against the target VP26, which plays a pivotal role in virus maturation. Initial screening was performed via ADMET and molecular docking analysis. Furthermore, we evaluated the binding affinity via machine learning-based scoring schemes. Importantly, the compounds displayed applicable toxicity properties during testing with ECOSAR. The binding ability of the compounds was validated with 150 ns of MD simulation. Overall, isocolumbin and urolithin A 3-O-glucuronide had significant effects on the outcomes of all the analyses. Therefore, we believe that this compound could be an alternative therapeutic option to the WSS virus in shrimp aquaculture.
白斑综合征疾病（WSSD）是对虾养殖中由白斑综合征病毒（WSSV）引起的一种传染性疾病。鉴于其高度传染性，控制其快速传播已被证明具有挑战性，给养殖户造成了重大经济损失。为防止这些损失，养殖户经常求助于使用大剂量的普通水产养殖抗生素。然而，长期接触此类抗生素会对虾以及食用虾的人类产生不利影响。此外，这种做法加剧了全球抗生素耐药性问题。目前，尚无专门针对这种病毒的疫苗或抗生素。因此，通过虚拟筛选探索潜在化合物为找到有效解决方案提供了一条有前景的途径。针对在病毒成熟过程中起关键作用的靶标VP26，对来自40种药用植物的总共1683种植物化学代谢物进行了筛选。通过ADMET和分子对接分析进行初步筛选。此外，我们通过基于机器学习的评分方案评估了结合亲和力。重要的是，这些化合物在使用ECOSAR测试期间显示出适用的毒性特性。通过150纳秒的分子动力学模拟验证了这些化合物的结合能力。总体而言，异哥伦比亚苷和尿石素A 3 - O - 葡萄糖醛酸苷对所有分析结果都有显著影响。因此，我们认为这种化合物可能是对虾养殖中WSS病毒的一种替代治疗选择。
