Parabens can particularly raise significant concerns regarding the disruption of microbial ecology due to their antimicrobial properties. However, the responses of biofilm bacteria to diverse parabens with different alkyl-chain length remains unclear. Here, theoretical calculations and bioinformatic analysis were performed to decipher the influence of parabens varying alkyl-chain lengths on the biofilm bacteria. Our results showed that the disturbances in bacterial community did not linearly response to the alkyl-chain length of parabens, and propylparaben (PrP), with median chain length, had more severe impact on bacterial community. Despite the fact that paraben lethality linearly increased with chain length, the PrP had a higher chemical reactions potential than parabens with shorter or longer alkyl-chain. The chemical reactions potential was critical in the nonlinear responses of bacterial community to alkyl-chain length of parabens. PrP could impose selective pressure to disturb the bacterial community, because it had a more profound contribution to deterministic assembly process. Furthermore, N-acyl-homoserine lactones was also significantly promoted under PrP exposure, confirming that PrP could affect the bacterial community by influencing the quorum-sensing system. Overall, our study reveals the nonlinear responses of bacterial communities to the alkyl-chain lengths of parabens and provides insightful perspectives for the better regulation of parabens. Parabens are recognized as emerging organic pollutants, which specially raise great concerns due to their antimicrobial properties disturbing microbial ecology. However, few study have addressed the relationship between bacterial community responses and the molecular structural features of parabens with different alkyl-chain length. This investigation revealed nonlinear responses of the bacterial community to the alkyl-chain length of parabens through DFT calculation and bioinformatic analysis and identified the critical roles of chemical reactions potential in nonlinear responses of bacterial community. Our results benefit the precise evaluation of ecological hazards posed by parabens and provide useful insights for better regulation of parabens.

中文翻译：

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通过 DFT 计算生物膜细菌对对羟基苯甲酸酯烷基链长度的非线性响应


由于其抗菌特性，对羟基苯甲酸酯尤其会引起对微生物生态破坏的严重关注。然而，生物膜细菌对不同烷基链长度的各种对羟基苯甲酸酯的反应仍不清楚。在这里，进行了理论计算和生物信息学分析，以解读不同烷基链长度的对羟基苯甲酸酯对生物膜细菌的影响。我们的结果表明，细菌群落的干扰与对羟基苯甲酸酯的烷基链长度并不线性响应，而具有中值链长度的对羟基苯甲酸丙酯（PrP）对细菌群落的影响更为严重。尽管对羟基苯甲酸酯的致死率随链长线性增加，但与具有较短或较长烷基链的对羟基苯甲酸酯相比，PrP 具有更高的化学反应潜力。化学反应势对于细菌群落对对羟基苯甲酸酯烷基链长度的非线性反应至关重要。 PrP 可以施加选择性压力来扰乱细菌群落，因为它对确定性组装过程有更深远的贡献。此外，N-酰基高丝氨酸内酯在 PrP 暴露下也显着促进，证实 PrP 可以通过影响群体感应系统来影响细菌群落。总体而言，我们的研究揭示了细菌群落对对羟基苯甲酸酯烷基链长度的非线性响应，并为更好地调节对羟基苯甲酸酯提供了富有洞察力的观点。对羟基苯甲酸酯被认为是新兴的有机污染物，由于其抗菌特性扰乱微生物生态而特别引起人们的高度关注。 然而，很少有研究探讨细菌群落反应与不同烷基链长度的对羟基苯甲酸酯分子结构特征之间的关系。本研究通过DFT计算和生物信息学分析揭示了细菌群落对对羟基苯甲酸酯烷基链长度的非线性响应，并确定了化学反应势在细菌群落非线性响应中的关键作用。我们的结果有利于精确评估对羟基苯甲酸酯造成的生态危害，并为更好地监管对羟基苯甲酸酯提供有用的见解。