阿替洛尔被9CL6氨单加氧酶降解初始步骤的反应分子动力学模拟
Reactive molecular dynamics simulations of atenolol first steps degradation by 9CL6 ammonia monooxygenase
浏览论文内容
中文总结 AI 辅助
本研究通过反应分子动力学模拟，利用ReaxFF力场探究阿替洛尔被9CL6氨单加氧酶降解的初始步骤，揭示了温度对降解速率、碎片形成及路径的影响，为药物污染物生物降解预测提供了计算方法。
中文摘要 AI 辅助
β受体阻滞剂如阿替洛尔在水生环境中的持久性 necessitates 有效的修复策略，例如酶促生物降解。本研究采用反应分子动力学（rMD）模拟来研究阿替洛尔被氧化还原酶9CL6氨单加氧酶降解的初始步骤。在模拟水环境中使用ReaxFF反应力场，在300 K和350 K温度下对降解过程进行了6.5纳秒的建模。结果表明，在300 K和350 K下的初始降解率分别为24%和18%，每个酶分子在达到饱和点前约降解20个阿替洛尔分子。质谱分析显示，在两个温度下主要形成C8和C6碎片。然而，在300 K时，观察到额外的中间碎片（C1、C3、C11、C13），而这些碎片在350 K的较高温度下被完全绕过。此外，将温度升高至350 K将初始降解阶段从2纳秒加速至0.5纳秒，尽管总体降解率略低。最终，这些原子级见解为在分子尺度上预测药物污染物的生物降解速率和途径提供了基础性的计算方法。
英文摘要
The persistence of beta-blockers like atenolol in aquatic environments necessitates efficient remediation strategies, such as enzymatic biodegradation. This study employs reactive molecular dynamics (rMD) simulations to investigate the initial degradation steps of atenolol by the oxidoreductase 9CL6 ammonia monooxygenase. Using the ReaxFF reactive forcefield within a simulated aqueous environment, the degradation processes were modeled at 300 K and 350 K over 6.5 nanoseconds. Results indicate initial degradation rates of 24% at 300 K and 18% at 350 K, with each enzyme molecule degrading approximately 20 atenolol molecules before reaching a saturation point. Mass spectrum analysis reveals the primary formation of C8 and C6 fragments at both temperatures. However, at 300 K, additional intermediate fragments (C1, C3, C11, C13) are observed, which are completely bypassed at the higher temperature of 350 K. Furthermore, increasing the temperature to 350 K accelerates the initial degradation phase from 2 ns to 0.5 ns, despite yielding a slightly lower overall degradation rate. Ultimately, these atomistic insights provide a foundational computational methodology for predicting biodegradation rates and pathways of pharmaceutical contaminants at the molecular scale.
发表机构
- MS4ALL
机构由 AI 辅助整理，请以论文原文为准。
