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Molecular dynamics investigation of the interaction between Colletotrichum capsici cutinase and berberine suggested a mechanism for reduced enzyme activity    

文献类型:期刊文献

英文题名:Molecular dynamics investigation of the interaction between Colletotrichum capsici cutinase and berberine suggested a mechanism for reduced enzyme activity

作者:Li Y.; Wei J.; Yang H.; Dai J.; Ge X.

第一作者:Li Y.

机构:[1]Beijing Key Laboratory of Biomass Waste Resource Utilization, College of Biochemical Engineering, Beijing Union University, Beijing, China;[2]Beijing Aerospace Petrochemical EC&EP Technology Co., Ltd, Beijing, China

第一机构:北京联合大学生物化学工程学院生物医药系

通讯机构:[1]Beijing Key Laboratory of Biomass Waste Resource Utilization, College of Biochemical Engineering, Beijing Union University, Beijing, China|[11417144]北京联合大学生物化学工程学院生物医药系;[11417]北京联合大学;[1141726]生物化学工程学院;

年份:2021

卷号:16

期号:2 February

外文期刊名:PLoS ONE

收录:Scopus(收录号:2-s2.0-85101337149)

语种:英文

摘要: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. Copyright: ? 2021 Li et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

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