Joseph Jerrine, Bhaskaran Raj, Kaliraj Muthusamy, Muthuswamy Muthiyah, Suresh Arumugam
Centre for Drug Discovery and Development, Sathyabama University, Jeppiaar Nagar, Rajiv Gandhi Salai, Chennai-600 119, Tamil Nadu, INDIA.
Research and Development Centre, Sathyabama University, Jeppiaar Nagar, Rajiv Gandhi Salai, Chennai-600 119, Tamil Nadu, INDIA.
Bioinformation. 2017 Apr 30;13(4):116-121. doi: 10.6026/97320630013116. eCollection 2017.
The development of shrimp aquaculture has been severely affected by viral diseases resulting in a huge economic burden to the industry. White spot disease (WSD) has caused severe mortality in farmed shrimp in many countries. Globally aquaculture industries face huge economic losses due to rapid spread of White Spot Syndrome Virus (WSSV) disease that can cause 100% mortality in a short period of 3-10 days. In the present study in order to prevent the spread of WSSV disease in shrimps, the receptor, PmRab7 has been chosen as the drug target. Due to the absence of a precise 3D structure of the target, homology-modeling approach was employed to obtain the structure that was validated later. This structure was then used as a template to screen selective phytomolecules as potential antiviral agents and their docking results with the target are analyzed based on their energy scores. Identification of the drug-like molecule obtained from the docking analysis would be used to optimize to a candidate drug. This is expected to play a role of the inhibitor that blocks the binding of the viral protein to the receptor, duly preventing the WSSV disease.
对虾养殖业的发展受到病毒性疾病的严重影响，给该行业带来了巨大的经济负担。白斑病（WSD）已在许多国家导致养殖对虾的严重死亡。在全球范围内，由于白斑综合征病毒（WSSV）疾病的迅速传播，水产养殖业面临巨大经济损失，该疾病可在短短3至10天内导致100%的死亡率。在本研究中，为了防止WSSV疾病在对虾中传播，选择了受体PmRab7作为药物靶点。由于缺乏靶点的精确三维结构，采用同源建模方法获得结构，随后对其进行验证。然后将该结构用作模板，筛选作为潜在抗病毒剂的选择性植物分子，并根据其能量得分分析它们与靶点的对接结果。从对接分析中获得的类药物分子的鉴定将用于优化为候选药物。这有望起到抑制剂的作用，阻断病毒蛋白与受体的结合，从而有效预防WSSV疾病。
