Macrolide antibiotics, including erythromycin, clarithromycin, and azithromycin, are frequently misused for human treatment globally. Therefore, they were considered high-risk substances on the Union-wide monitoring Watch list under Regulation 2018/840/EU. The present work investigates the adsorption behavior of the pharmaceutical pollutants on the 1,3,5-tris (4-aminophenyl) benzene/2,5 dimethoxyterephthalaldehyde (TAPB-DMTP) covalent organic frameworks (COFs). In this study, we employ molecular dynamics simulations and well-tempered metadynamics to evaluate the adsorption affinity of pristine covalent organic frameworks and their functionalized form (F-COFs) for the removal of four distinct pharmaceutical pollutant molecules (PPMs): erythromycin (EMC), dexamethasone (DEG), azithromycin (AZM), and clarithromycin (CMC). We utilized MD simulations to examine the impact of two different temperatures (298 and 310 K) on enhancing the adsorption of the pharmaceutical contaminants from wastewater by COFs/F-COFs. To evaluate this process, several descriptors are calculated from the simulation trajectories, including interaction energies, root-mean-square deviation, radial distribution function, solvent-accessible surface area, mean square displacement, and the number of hydrogen bonds (HB). It is determined that HB and X–H⋯π (X = C, N, O; π = aromatic system) interactions are the most critical factors contributing to system stability. In addition, it is shown that COFs with a pore-based structure have a higher capacity for removing pollutants. The free energy landscapes confirm that the global minimum is typically associated with the formation of hydrogen bonds. At 298 K, their global minima are DEG/F-COFs = −665.81, AZM/F-COFs = −638.53, EMC/F-COFs = −566.31, and CMC/F-COFs = −326.75 KJ mol⁻¹.

大环内酯类抗生素，包括红霉素、克拉霉素和阿奇霉素，在全球范围内经常被误用于人类治疗。因此，根据 2018/840/EU 法规，它们被视为欧盟范围内监测观察清单中的高风险物质。目前的工作研究了药物污染物在 1,3,5-三（4-氨基苯基）苯/2,5 二甲氧基对苯二甲醛（TAPB-DMTP）共价有机骨架（COF）上的吸附行为。在这项研究中，我们采用分子动力学模拟和温和的元动力学来评估原始共价有机框架及其功能化形式（F-COF）的吸附亲和力，以去除四种不同的药物污染物分子（PPM）：红霉素（EMC） 、地塞米松 (DEG)、阿奇霉素 (AZM) 和克拉霉素 (CMC)。我们利用 MD 模拟来研究两种不同温度（298 和 310 K）对增强 COF/F-COF 对废水中药物污染物的吸附的影响。为了评估这个过程，根据模拟轨迹计算了几个描述符，包括相互作用能、均方根偏差、径向分布函数、溶剂可及表面积、均方位移和氢键 (HB) 数量。据确定，HB 和 X–H ⋯ π（X = C、N、O；π = 芳香族体系）相互作用是影响系统稳定性的最关键因素。此外，研究表明，具有孔基结构的COF具有更高的污染物去除能力。自由能景观证实，全局最小值通常与氢键的形成有关。在 298 K 时，它们的全局最小值为 DEG/F-COFs = −665.81、AZM/F-COFs = −638.53、EMC/F-COFs = −566.31 和 CMC/F-COFs = −326.75 KJ mol ⁻¹。