Temperature-Induced Restructuring of Mycolic Acid Bilayers Modeling the Mycobacterium tuberculosis Outer Membrane: A Molecular Dynamics Study

被引:1
|
作者
Vasyankin, Alexander V. [1 ]
Panteleev, Sergey V. [1 ]
Steshin, Ilya S. [1 ]
Shirokova, Ekaterina A. [1 ]
Rozhkov, Alexey V. [1 ]
Livshits, Grigory D. [1 ]
Radchenko, Eugene V. [1 ,2 ]
Ignatov, Stanislav K. [1 ]
Palyulin, Vladimir A. [1 ,2 ]
机构
[1] Lobachevsky State Univ Nizhny Novgorod, Dept Chem, Nizhnii Novgorod 603022, Russia
[2] Lomonosov Moscow State Univ, Dept Chem, Moscow 119991, Russia
来源
MOLECULES | 2024年 / 29卷 / 03期
关键词
tuberculosis; mycobacterium; cell wall; outer membrane; temperature induced conformational changes; diffusion constants; lipid ordering; activation energies; molecular dynamics; CELL-WALL; LATERAL DIFFUSION; CHOLESTEROL; SIMULATIONS; ORGANIZATION; ANTIBIOTICS; DEPENDENCE; COMPONENTS; TRACKING; FLUIDITY;
D O I
10.3390/molecules29030696
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
The emergence of new drug-resistant strains of the tuberculosis pathogen Mycobacterium tuberculosis (Mtb) is a new challenge for modern medicine. Its resistance capacity is closely related to the properties of the outer membrane of the Mtb cell wall, which is a bilayer membrane formed by mycolic acids (MAs) and their derivatives. To date, the molecular mechanisms of the response of the Mtb outer membrane to external factors and, in particular, elevated temperatures have not been sufficiently studied. In this work, we consider the temperature-induced changes in the structure, ordering, and molecular mobility of bilayer MA membranes of various chemical and conformational compositions. Using all-atom long-term molecular dynamics simulations of various MA membranes, we report the kinetic parameters of temperature-dependent changes in the MA self-diffusion coefficients and conformational compositions, including the apparent activation energies of these processes, as well as the characteristic times of ordering changes and the features of phase transitions occurring over a wide range of elevated temperatures. Understanding these effects could be useful for the prevention of drug resistance and the development of membrane-targeting pharmaceuticals, as well as in the design of membrane-based materials.
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页数:23
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