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PGLa 抗菌肽的倾斜态种群与跨膜电势相关联。

Tilted State Population of Antimicrobial Peptide PGLa Is Coupled to the Transmembrane Potential.

机构信息

Institute of Food Engineering, University of Szeged, Mars tér 7, Szeged HU-6724, Hungary.

Department of Medical Chemistry, University of Szeged, Dóm tér 8, Szeged HU-6720, Hungary.

出版信息

J Chem Inf Model. 2022 Oct 24;62(20):4963-4969. doi: 10.1021/acs.jcim.2c00667. Epub 2022 Oct 3.

DOI:10.1021/acs.jcim.2c00667
PMID:36190907
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9597656/
Abstract

Cationic antimicrobial peptide PGLa gets into close contact with the anionic bacterial cell membrane, facilitating cross-membrane transport phenomena and membrane disruption depending on the concentration. The mechanisms of action are closely associated with the tilted insertion geometry of PGLa. Therefore, we aimed to understand the interaction between the transmembrane potential (TMP) and the orientation of the membrane-bound PGLa helix. Molecular dynamics simulations were performed with TMP, and we found that the PGLa tilt angle relative to the membrane is coupled with the TMP. Elevated TMP increases the population of the tilted state. We observed positive feedback between the tilt angle and the TMP, which occurs due to the electrostatic interaction between the peptidic helix and the Na cations at the membrane-water interface. These TMP coupled phenomena can contribute to understanding the direct antimicrobial and adjuvant effects of PGLa in combination with regular antibiotics.

摘要

阳离子抗菌肽 PGLa 与带负电荷的细菌细胞膜紧密接触，根据浓度促进跨膜转运现象和膜破坏。作用机制与 PGLa 的倾斜插入几何形状密切相关。因此，我们旨在了解跨膜电位 (TMP) 和膜结合 PGLa 螺旋取向之间的相互作用。进行了带有 TMP 的分子动力学模拟，我们发现 PGLa 相对于膜的倾斜角度与 TMP 相关。升高的 TMP 增加了倾斜状态的种群。我们观察到倾斜角度和 TMP 之间存在正反馈，这是由于肽螺旋和膜-水界面处的 Na 阳离子之间的静电相互作用引起的。这些与 TMP 相关的现象有助于理解 PGLa 与常规抗生素联合使用的直接抗菌和佐剂作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/79cb34b43f8d/ci2c00667_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/d3369c9afe09/ci2c00667_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/d7e5b5f7eb0b/ci2c00667_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/e935ec385d6c/ci2c00667_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/e27bc1646ce6/ci2c00667_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/29c6caa85f34/ci2c00667_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/79cb34b43f8d/ci2c00667_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/d3369c9afe09/ci2c00667_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/d7e5b5f7eb0b/ci2c00667_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/e935ec385d6c/ci2c00667_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/e27bc1646ce6/ci2c00667_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/29c6caa85f34/ci2c00667_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/323e/9597656/79cb34b43f8d/ci2c00667_0007.jpg

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2
Rationally designed foldameric adjuvants enhance antibiotic efficacy promoting membrane hyperpolarization.合理设计的折叠体佐剂可增强抗生素疗效，促进膜超极化。
Mol Syst Des Eng. 2021 Nov 11;7(1):21-33. doi: 10.1039/d1me00118c. eCollection 2022 Jan 4.
3
Translocation of the nonlabeled antimicrobial peptide PGLa across lipid bilayers and its entry into vesicle lumens without pore formation.
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Biochim Biophys Acta Biomembr. 2021 Oct 1;1863(10):183680. doi: 10.1016/j.bbamem.2021.183680. Epub 2021 Jun 18.
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Tunable Membrane Potential Reconstituted in Giant Vesicles Promotes Permeation of Cationic Peptides at Nanomolar Concentrations.在巨大囊泡中重建的可调谐膜电位以纳米摩尔浓度促进阳离子肽的渗透。
ACS Appl Mater Interfaces. 2018 Dec 12;10(49):41909-41916. doi: 10.1021/acsami.8b12217. Epub 2018 Dec 3.
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