Beijing Key Laboratory of Biomass Waste Resource Utilization, College of Biochemical Engineering, Beijing Union University, Beijing, China.
Beijing Aerospace Petrochemical EC&EP Technology Co., Ltd, Beijing, China.
PLoS One. 2021 Feb 19;16(2):e0247236. doi: 10.1371/journal.pone.0247236. eCollection 2021.
Berberine is a promising botanical pesticide against fungal plant pathogens. However, whether berberine inhibits the invasion of fungal pathogen across plant surface remains unclear. Here we demonstrated that the enzyme activities of purified cutinase from fungal pathogen Colletotrichum capsici were partially inhibited in presence of berberine toward different substrates. Molecular dynamics simulation results suggested the rigidity of cutinase was decreased with berberine added into the system. Interestingly, aggregations of berberine to the catalytic center of cutinase were observed, and stronger hydrophobic interactions were detected between key residue His 208 and berberine with concentrations of berberine increased. More importantly, this hydrophobic interaction conferred conformational change of the imidazole ring of His 208, which swung out of the catalytic center to an inactive mode. In summary, we provided the molecular mechanism of the effect of berberine on cutinase from C. capsici.
小檗碱是一种有前途的植物源农药，可防治真菌性植物病原体。然而，小檗碱是否抑制真菌病原体穿过植物表面的入侵尚不清楚。在这里，我们证明了来自真菌病原体辣椒炭疽菌的纯化角质酶的酶活性在存在小檗碱的情况下，针对不同的底物会部分受到抑制。分子动力学模拟结果表明，加入小檗碱后，角质酶的刚性降低。有趣的是，观察到小檗碱聚集在角质酶的催化中心，并且随着小檗碱浓度的增加，检测到关键残基 His 208 和小檗碱之间的更强的疏水相互作用。更重要的是，这种疏水相互作用赋予了 His 208 的咪唑环构象变化，使其从催化中心摆动到非活性模式。总之，我们提供了小檗碱对辣椒炭疽菌角质酶作用的分子机制。
