Aim And Objectives: Phytophthora infestans (Mont.) de Bary, the fungal pathogen causes late blight, which results in devastating economic loss among the Solanaceae. The bacillus lipopeptides show the antagonistic activity against the many plant pathogens, among bacillus lipopeptides reported as the antifungal gene. Hence, to understand the in silico antifungal activity, we have selected gene iturin A (AXN89987) produced by Bacillus spp to check the molecular dynamics study with the effector proteins of the P. infestanse. In this concern, known effector proteins of P. infestans were subjected to the protein-protein interaction followed by simulation.

Materials and Methods: Iturin A gene was amplified using the soil bacterium Bacillus subtilis with gene-specific primers, cloned into pTZ 57R/T vector and confirmed by sequencing. To get better insights, the protein model was developed for Iturin A using Modeller 9.17, using PDB structure of ID 4MRT (Phosphopantetheine transferase Sfp) and 1QR0 (4'-phosphopantetheinyl moiety of coenzyme A) as a template, it shared the identity 72% and expected P-value: 3e-121, respectively. The model quality was assessed using ProSA and PROCHECK programs.

Results: The potency of modelled protein against effector proteins of P. infestans were evaluated in silico using the HADDOCK server and the results showed the high affinity of towards the effector protein Host ATG8 (PDB-5L83). Finally, the simulation was performed to the docked conformation of with Host ATG8 to further understand the stability of the complex using the Desmond program.

Conclusion: Altogether, the protein-protein interaction and simulation study propose a new methodology and to uncover possible antifungal activity of iturin A against effector proteins of P. infestans.

目的和目的： 致病疫霉（Mont.） de Bary，这种真菌病原体会引起晚疫病，从而对茄科造成毁灭性的经济损失。芽孢杆菌脂肽对许多植物病原体显示出拮抗活性，其中芽孢杆菌脂肽被报道为抗真菌基因。因此，为了了解计算机抗真菌活性，我们选择了由芽孢杆菌产生的基因 iturin A (AXN89987) 来检查 P. infestanse 效应蛋白的分子动力学研究。在这方面，致病疫霉的已知效应蛋白经受蛋白质-蛋白质相互作用，然后进行模拟。

材料与方法：利用土壤细菌枯草芽孢杆菌，以基因特异性引物扩增Iturin A基因，克隆入pTZ 57R/T载体，测序证实。为了获得更好的见解，使用 Modeller 9.17 为 Iturin A 开发了蛋白质模型，使用 ID 4MRT（Phosphopantetheine transferase Sfp）和 1QR0（辅酶 A 的 4'-磷酸泛酰巯基乙胺基部分）的 PDB 结构作为模板，它共享了 72% 的同一性和预期 P 值：分别为 3e-121。使用 ProSA 和 PROCHECK 程序评估模型质量。

结果： 使用 HADDOCK 服务器在计算机上评估了模拟蛋白质对致病疫霉效应蛋白的效力，结果显示对效应蛋白宿主 ATG8 (PDB-5L83) 的高亲和力。最后，对与主机 ATG8 的对接构象进行模拟，以使用 Desmond 程序进一步了解复合物的稳定性。

结论：总而言之，蛋白质-蛋白质相互作用和模拟研究提出了一种新方法，并揭示了 iturin A 对 P. infestans 效应蛋白的可能抗真菌活性。