Mustapha Tijjani, B Shefin, Zubair Talha, Patil Rajesh B, Bhongade Bhoomendra A, Sangshetti Jaiprakash N, Mali Aniket, Babalola Balogun Joshua, Moin Abu Tayab, Islam Tofazzal
Department of Biological Sciences, Federal University, Dutse, Nigeria.
Jawaharlal Nehru Tropical Botanic Garden and Research Institute, Trivandrum, India.
PLoS One. 2024 Jun 13;19(6):e0302440. doi: 10.1371/journal.pone.0302440. eCollection 2024.
Rhizoctonia solani, the causative agent of sheath blight disease in rice, poses a significant threat to agricultural productivity. Traditional management approaches involving chemical fungicides have been effective but come with detrimental consequences for the ecosystem. This study aimed to investigate sustainable alternatives in the form of antifungal peptides derived from Solanaceous plant species as potential agents against R. solani. Peptide extracts were obtained using an optimized antimicrobial peptide (AMP) extraction method and desalted using the solid-phase extraction technique. The antifungal potential of peptide-rich extracts from Solanum tuberosum and Capsicum annum was assessed through in vitro tests employing the agar well diffusion method. Furthermore, peptide-protein docking analysis was performed on HPEPDOCK and HDOCK server; and molecular dynamics simulations (MDS) of 100 ns period were performed using the Gromacs 2020.4. The results demonstrated significant inhibition zones for both extracts at concentrations of 100 mg/mL. Additionally, the extracts of Solanum tuberosum and Capsicum annum had minimum inhibitory concentrations of 50 mg/mL and 25 mg/mL, respectively with minimum fungicidal concentrations of 25 mg/mL. Insights into the potential mechanisms of key peptides inhibiting R. solani targets were gleaned from in-silico studies. Notably, certain AMPs exhibited favorable free energy of binding against pathogenicity-related targets, including histone demethylase, sortin nexin, and squalene synthase, in protein-peptide docking simulations. Extended molecular dynamics simulations lasting 100 ns and MM-PBSA calculations were performed on select protein-peptide complexes. AMP10 displayed the most favorable binding free energy against all target proteins, with AMP3, AMP12b, AMP6, and AMP15 also exhibiting promising results against specific targets of R. solani. These findings underscore the potential of peptide extracts from S. tuberosum and C. annum as effective antifungal agents against rice sheath blight caused by R. solani.
立枯丝核菌是水稻纹枯病的病原体，对农业生产力构成重大威胁。涉及化学杀菌剂的传统管理方法虽然有效，但对生态系统有不利影响。本研究旨在调查源自茄科植物物种的抗真菌肽形式的可持续替代物，作为对抗立枯丝核菌的潜在药剂。使用优化的抗菌肽（AMP）提取方法获得肽提取物，并使用固相萃取技术进行脱盐。通过采用琼脂孔扩散法的体外试验评估了来自马铃薯和辣椒的富含肽的提取物的抗真菌潜力。此外，在HPEPDOCK和HDOCK服务器上进行了肽 - 蛋白质对接分析；并使用Gromacs 2020.4进行了100 ns周期的分子动力学模拟（MDS）。结果表明，两种提取物在100 mg/mL浓度下均有明显的抑菌圈。此外，马铃薯和辣椒的提取物的最低抑菌浓度分别为50 mg/mL和25 mg/mL，最低杀菌浓度为25 mg/mL。通过计算机模拟研究深入了解了关键肽抑制立枯丝核菌靶标的潜在机制。值得注意的是，在蛋白质 - 肽对接模拟中，某些AMPs对包括组蛋白去甲基化酶、分选连接蛋白和角鲨烯合酶在内的致病性相关靶标表现出有利的结合自由能。对选定的蛋白质 - 肽复合物进行了持续100 ns的扩展分子动力学模拟和MM - PBSA计算。AMP10对所有靶蛋白显示出最有利的结合自由能，AMP3、AMP12b、AMP6和AMP15对立枯丝核菌的特定靶标也显示出有前景的结果。这些发现强调了马铃薯和辣椒的肽提取物作为对抗立枯丝核菌引起的水稻纹枯病的有效抗真菌剂的潜力。
