Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations

被引：10
作者：
Weerakoon, Dhanushka [1 ]
Petrov, Kamen [2 ]
Pedebos, Conrado [1 ,3 ]
Khalid, Syma [1 ,3 ]
机构：
[1] Univ Southampton, Sch Chem, Southampton SO17 1BJ, England
[2] Univ Oxford, Hertford Coll, Oxford OX1 3BW, England
[3] Univ Oxford, Dept Biochem, Oxford OX1 3QU, England
来源：
BIOPHYSICAL REVIEWS | 2021年 / 13卷 / 06期
基金：
英国工程与自然科学研究理事会;
关键词：
Polymyxins; Bacterial Membranes; Molecular dynamics; OUTER-MEMBRANE; ACINETOBACTER-BAUMANNII; FREE-ENERGY; LIPOPOLYSACCHARIDE; BINDING; ANTIBIOTICS; RESISTANCE; INNER; PENETRATION; MECHANISM;
D O I：
10.1007/s12551-021-00869-8
中图分类号：
Q6 [生物物理学];
学科分类号：
071011 ;
摘要：
Polymyxins are used as last-resort antibiotics, where other treatments have been ineffectual due to antibiotic resistance. However, resistance to polymyxins has also been now reported, therefore it is instructive to characterise at the molecular level, the mechanisms of action of polymyxins. Here we review insights into these mechanisms from molecular dynamics simulations and discuss the utility of simulations as a complementary technique to experimental methodologies.
引用
收藏
页码：1061 / 1070
页数：10
相关论文
共 65 条
  • [1] Novel Directions in Free Energy Methods and Applications
    Armacost, Kira A.
    Riniker, Sereina
    Cournia, Zoe
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 60 (01) : 1 - 5
  • [2] BENEDICT RG, 1947, J BACTERIOL, V54, P24
  • [3] Interaction of the Antimicrobial Peptide Polymyxin B1 with Both Membranes of E. coli: A Molecular Dynamics Study
    Berglund, Nils A.
    Piggot, Thomas J.
    Jefferies, Damien
    Sessions, Richard B.
    Bond, Peter J.
    Khalid, Syma
    [J]. PLOS COMPUTATIONAL BIOLOGY, 2015, 11 (04)
  • [4] Global colistin use: a review of the emergence of resistant Enterobacterales and the impact on their genetic basis
    Binsker, Ulrike
    Kaesbohrer, Annemarie
    Hammerl, Jens A.
    [J]. FEMS MICROBIOLOGY REVIEWS, 2022, 46 (01)
  • [5] Intermembrane molecular contacts by polymyxin B mediate exchange of phospholipids
    Cajal, Y
    Rogers, J
    Berg, OG
    Jain, MK
    [J]. BIOCHEMISTRY, 1996, 35 (01) : 299 - 308
  • [6] The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric Profile
    Carpenter, Timothy S.
    Parkin, Jamie
    Khalid, Syma
    [J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016, 7 (17): : 3446 - 3451
  • [7] Membrane association and contact formation by a synthetic analogue of polymyxin B and its fluorescent derivatives
    Clausell, A
    Rabanal, F
    Garcia-Subirats, M
    Alsina, MA
    Cajal, Y
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (09) : 4465 - 4471
  • [8] Gram-negative outer and inner membrane models: Insertion of cyclic cationic lipopeptides
    Clausell, Adria
    Garcia-Subirats, Maria
    Pujol, Montserrat
    Busquets, M. Antonia
    Rabanal, Francesc
    Cajal, Yolanda
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (03) : 551 - 563
  • [9] Probing the Penetration of Antimicrobial Polymyxin Lipopeptides into Gram-Negative Bacteria
    Deris, Zakuan Z.
    Swarbrick, James D.
    Roberts, Kade D.
    Azad, Mohammad A. K.
    Akter, Jesmin
    Horne, Andrew S.
    Nation, Roger L.
    Rogers, Kelly L.
    Thompson, Phillip E.
    Velkov, Tony
    Li, Jian
    [J]. BIOCONJUGATE CHEMISTRY, 2014, 25 (04) : 750 - 760
  • [10] A Journey from Structure to Function of Bacterial Lipopolysaccharides
    Di Lorenzo, Flaviana
    Duda, Katarzyna A.
    Lanzetta, Rosa
    Silipo, Alba
    De Castro, Cristina
    Molinaro, Antonio
    [J]. CHEMICAL REVIEWS, 2022, 122 (20) : 15767 - 15821
1234567