Dynamics and Interactions of OmpF Porin in an Asymmetric Bacterial Outer Membrane including LPS, ECA, and CPS

IF 5.4 2区化学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY

Biomacromolecules Pub Date : 2025-06-09 DOI:10.1021/acs.biomac.5c00285

Ya Gao , Göran Widmalm , Wonpil Im

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Abstract

Outer membrane (OM) proteins play a vital role in the physiology of Gram-negative bacteria, and outer membrane protein F (OmpF) is one of the most studied porins in Escherichia coli. In this study, we have developed a comprehensive E. coli OM model with lipopolysaccharides (LPS), enterobacterial common antigen (ECA), and capsular polysaccharides (CPS) in the outer leaflet and with phospholipids in the inner leaflet. Using extensive all-atom molecular dynamics simulations of OmpF in this realistic asymmetric OM environment, we have investigated the structure and dynamics of OmpF within the OM and its interactions with the OM. The results demonstrate that the presence of ECA and CPS enhances the rigidity and stability of the OM while reducing the pore size of OmpF and increasing its cation selectivity. The complex and diverse interactions between OmpF and LPS/ECA/CPS contribute to these effects, resulting in a rigid and compact OmpF structure. These findings provide new insights into the complex interplay between bacterial OM components and OmpF porin, with potential implications for understanding bacterial resistance and developing novel antimicrobial strategies.

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包括LPS， ECA和CPS在内的不对称细菌外膜中OmpF孔蛋白的动力学和相互作用。

外膜蛋白（OM）在革兰氏阴性菌的生理中起着至关重要的作用，而外膜蛋白F （OmpF）是大肠杆菌中研究最多的孔蛋白之一。在这项研究中，我们建立了一个综合的大肠杆菌OM模型，其中脂多糖（LPS），肠杆菌共同抗原（ECA）和荚膜多糖（CPS）在外小叶中，磷脂在内小叶中。在这种现实的不对称OM环境中，我们对OmpF进行了广泛的全原子分子动力学模拟，研究了OmpF在OM中的结构和动力学及其与OM的相互作用。结果表明，ECA和CPS的存在增强了OM的刚性和稳定性，同时减小了OmpF的孔径，提高了其阳离子选择性。compf与LPS/ECA/CPS之间复杂多样的相互作用促成了这些效应，导致了compf结构的刚性和紧凑性。这些发现为了解细菌OM组分与OmpF孔蛋白之间复杂的相互作用提供了新的见解，对理解细菌耐药性和开发新的抗菌策略具有潜在的意义。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Biomacromolecules 化学-高分子科学

CiteScore

10.60

自引率

4.80%

发文量

417

审稿时长

1.6 months

期刊介绍： Biomacromolecules is a leading forum for the dissemination of cutting-edge research at the interface of polymer science and biology. Submissions to Biomacromolecules should contain strong elements of innovation in terms of macromolecular design, synthesis and characterization, or in the application of polymer materials to biology and medicine. Topics covered by Biomacromolecules include, but are not exclusively limited to: sustainable polymers, polymers based on natural and renewable resources, degradable polymers, polymer conjugates, polymeric drugs, polymers in biocatalysis, biomacromolecular assembly, biomimetic polymers, polymer-biomineral hybrids, biomimetic-polymer processing, polymer recycling, bioactive polymer surfaces, original polymer design for biomedical applications such as immunotherapy, drug delivery, gene delivery, antimicrobial applications, diagnostic imaging and biosensing, polymers in tissue engineering and regenerative medicine, polymeric scaffolds and hydrogels for cell culture and delivery.