Abstract

Fusarium oxysporum causes significant economic losses in many crop plants by causing root rot, necrosis, and wilting symptoms. Homology and molecular dynamics studies are promising tools for the detection in F. oxysporum of the systemic resistance compound, salicylic acid, for control of the SKP1-CUL1-F-box protein complex. The structure of SKP1-CUL1-F-box subunit Skp1 from F. oxysporum is produced by Modeler 9v7 for the conduct of docking studies. The Skp1 structure is based on the yeast Cdc4/Skp1 (PDB ID: 3MKS A) crystal structure collected by the Protein data bank. Applying molecular dynamic model simulation methods to the final predicted structure and further evaluated by 3D and PROCHECK test programmers, the final model is verified to be accurate. Applying GOLD 3.0.1, SCF Complex Skp1 is used to prevent stress-tolerant operation. The SKP1-CUL1-F-box model is predicted to be stabilized and tested as a stable docking structure. The predicted model of the SCF structure has been stabilized and confirmed to be a reliable structure for docking studies. The results indicated that GLN8, LYS9, VAL10, TRP11, GLU48, ASN49 in SCF complex are important determinant residues in binding as they have strong hydrogen bonding with salicylic acid, which showed best docking results with SKP1-CUL1-F-box complex subunit Skp1 with docking score 25.25KJ/mol. Insilco studies have been used to determine the mode of action of salicylic acid for Fusarium control. Salicylic acid hinders the SKP1-CUL1-F-box complex, which is important in protein-like interactions through hydrogen bodings. Results from docking studies have shown that the best energy for SKP1-CUL1-F-box was salicylic acid.

Communicated by Ramaswamy H. Sarma

摘要

尖孢镰刀菌通过引起根腐病、坏死和萎蔫症状，在许多作物中造成重大经济损失。同源性和分子动力学研究是在尖孢镰刀菌中检测全身抗性化合物水杨酸的有前景的工具，用于控制 SKP1-CUL1-F-box 蛋白复合物。尖孢镰刀菌SKP1-CUL1-F-box亚基Skp1的结构由 Modeler 9v7 制作，用于进行对接研究。Skp1 结构基于蛋白质数据库收集的酵母 Cdc4/Skp1 (PDB ID: 3MKS A) 晶体结构。将分子动力学模型模拟方法应用于最终预测结构，并由 3D 和 PROCHECK 测试程序员进一步评估，验证最终模型是准确的。应用 GOLD 3.0.1，SCF Complex Skp1 用于防止耐压操作。预计 SKP1-CUL1-F-box 模型将作为稳定的对接结构进行稳定和测试。SCF结构的预测模型已经稳定并被证实是对接研究的可靠结构。结果表明 GLN8、LYS9、VAL10、TRP11、GLU48、SCF复合物中的ASN49是结合的重要决定性残基，因为它们与水杨酸具有强氢键，与SKP1-CUL1-F-box复合物亚基Skp1的对接结果最好，对接分数为25.25KJ/mol。Insilco 研究已用于确定水杨酸的作用方式镰刀菌控制。水杨酸阻碍 SKP1-CUL1-F-box 复合物，这在通过氢键的蛋白质样相互作用中很重要。对接研究结果表明，SKP1-CUL1-F-box的最佳能量是水杨酸。

由 Ramaswamy H. Sarma 传达