a Department of Biotechnology & Bioinformatics , Yogi Vemana University , Kadapa , India.
b ICAR-National Rice Research Institute (Formerly CRRI) , Cuttack , India.
J Biomol Struct Dyn. 2019 Apr;37(7):1649-1665. doi: 10.1080/07391102.2018.1462737. Epub 2018 May 2.
Brown plant hopper (BPH) is one of the major destructive insect pests of rice, causing severe yield loss. Thirty-two BPH resistance genes have been identified in cultivated and wild species of rice Although, molecular mechanism of rice plant resistance against BPH studied through map-based cloning, due to non-existence of NMR/crystal structures of Bph14 protein, recognition of leucine-rich repeat (LRR) domain and its interaction with different ligands are poorly understood. Thus, in the present study, in silico approach was adopted to predict three-dimensional structure of LRR domain of Bph14 using comparative modelling approach followed by interaction study with jasmonic and salicylic acids. LRR domain along with LRR-jasmonic and salicylic acid complexes were subjected to dynamic simulation using GROMACS, individually, for energy minimisation and refinement of the structure. Final binding energy of jasmonic and salicylic acid with LRR domain was calculated using MM/PBSA. Free-energy landscape analysis revealed that overall stability of LRR domain of Bph14 is not much affected after forming complex with jasmonic and salicylic acid. MM/PBSA analysis revealed that binding affinities of LRR domain towards salicylic acid is higher as compared to jasmonic acid. Interaction study of LRR domain with salicylic acid and jasmonic acid reveals that THR987 of LRR form hydrogen bond with both complexes. Thus, THR987 plays active role in the Bph14 and phytochemical interaction for inducing resistance in rice plant against BPH. In future, Bph14 gene and phytochemicals could be used in BPH management and development of novel resistant varieties for increasing rice yield.
褐飞虱是水稻的主要破坏性害虫之一，可导致严重的产量损失。虽然在栽培稻和野生稻中已鉴定出 32 个褐飞虱抗性基因，但通过图谱克隆研究水稻对褐飞虱的抗性的分子机制，由于 Bph14 蛋白没有 NMR/晶体结构，因此对富含亮氨酸重复（LRR）结构域的识别及其与不同配体的相互作用知之甚少。因此，本研究采用基于比较建模的方法，通过计算预测 Bph14 的 LRR 结构域的三维结构，然后研究其与茉莉酸和水杨酸的相互作用。将 LRR 结构域以及 LRR-茉莉酸和水杨酸复合物分别使用 GROMACS 进行动力学模拟，进行能量最小化和结构优化。使用 MM/PBSA 计算茉莉酸和水杨酸与 LRR 结构域的最终结合能。自由能景观分析表明，LRR 结构域与茉莉酸和水杨酸形成复合物后，其整体稳定性没有太大变化。MM/PBSA 分析表明，LRR 结构域与水杨酸的结合亲和力高于茉莉酸。LRR 结构域与水杨酸和茉莉酸的相互作用研究表明，LRR 的 THR987 与两个复合物形成氢键。因此，THR987 在 Bph14 和植物化学物质的相互作用中发挥积极作用，诱导水稻植株对褐飞虱产生抗性。未来，可以将 Bph14 基因和植物化学物质用于褐飞虱的管理和新型抗性品种的开发，以提高水稻产量。
