Acharya Sriprasad, Carpenter Jitendra, Madakyaru Muddu, Dey Poulumi, Vatti Anoop Kishore, Banerjee Tamal
Department of Chemical Engineering, Manipal Institute of Technology (MIT), Manipal Academy of Higher Education (MAHE), Manipal, Karnataka 576104, India.
Department of Materials Science and Engineering, Faculty of Mechanical Engineering (ME), Delft University of Technology, 2628 CD Delft, The Netherlands.
ACS Omega. 2024 Jul 17;9(30):33174-33182. doi: 10.1021/acsomega.4c04673. eCollection 2024 Jul 30.
The introduction of pharmaceuticals into aquatic ecosystems can lead to the generation of antibiotic-resistant bacteria. This paper employed molecular dynamics simulations to examine the interactions between cationic/anionic surfactants and two antibiotics or drugs, namely, ciprofloxacin and azithromycin. The analysis focused on many factors to elucidate the mechanism by which the surfactant bilayer molecular structure affects the selected antibiotics. These factors include the tilt angle, rotational angle of the surfactants, electrostatic potential, and charge density along the bilayers. Our molecular-level investigation of the adsorption mechanisms of hydrophobic (azithromycin) and hydrophilic (ciprofloxacin) drugs on the cationic/anionic surfactant bilayer offers a crucial understanding for comprehending the optimal selection of surfactants for effectively separating antibiotics.
将药物引入水生生态系统会导致产生抗抗生素细菌。本文采用分子动力学模拟来研究阳离子/阴离子表面活性剂与两种抗生素或药物（即环丙沙星和阿奇霉素）之间的相互作用。分析聚焦于多个因素，以阐明表面活性剂双层分子结构影响所选抗生素的机制。这些因素包括表面活性剂的倾斜角、旋转角、静电势以及沿双层的电荷密度。我们对疏水性（阿奇霉素）和亲水性（环丙沙星）药物在阳离子/阴离子表面活性剂双层上的吸附机制进行的分子层面研究，为理解有效分离抗生素的表面活性剂的最佳选择提供了关键认识。
