Design and simulation of the liposomal model by using a coarse-grained molecular dynamics approach towards drug delivery goals

Parchekani, Jalil; Allahverdi, Abdollah; Taghdir, Majid; Naderi‐Manesh, Hossein

doi:10.1038/s41598-022-06380-8

Cited by 43 publications

(38 citation statements)

References 72 publications

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“…Vesicles can be formed by allowing the phospholipids to self-assemble. This has the obvious advantage that self-assembly itself can be investigated, e.g., to probe the propensity of different lipids towards vesicle formation [ 35 ] ( Figure 3 A). However, there are more effective ways to form vesicles if the self-assembly process is not the point of interest.…”

Section: Vesicle Formationmentioning

confidence: 99%

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Molecular Dynamics Simulations of Curved Lipid Membranes

Larsen

2022

IJMS

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Eukaryotic cells contain membranes with various curvatures, from the near-plane plasma membrane to the highly curved membranes of organelles, vesicles, and membrane protrusions. These curvatures are generated and sustained by curvature-inducing proteins, peptides, and lipids, and describing these mechanisms is an important scientific challenge. In addition to that, some molecules can sense membrane curvature and thereby be trafficked to specific locations. The description of curvature sensing is another fundamental challenge. Curved lipid membranes and their interplay with membrane-associated proteins can be investigated with molecular dynamics (MD) simulations. Various methods for simulating curved membranes with MD are discussed here, including tools for setting up simulation of vesicles and methods for sustaining membrane curvature. The latter are divided into methods that exploit scaffolding virtual beads, methods that use curvature-inducing molecules, and methods applying virtual forces. The variety of simulation tools allow researcher to closely match the conditions of experimental studies of membrane curvatures.

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Section: Vesicle Formationmentioning

confidence: 99%

“…( A ) Self-assembly of vesicle, adapted from Ref. [ 35 ]. ( B ) CHARMM-GUI Martini Maker, adapted from Ref.…”

Section: Figurementioning

confidence: 99%

Molecular Dynamics Simulations of Curved Lipid Membranes

Larsen

2022

IJMS

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“…This has the obvious advantage that the self-assembly process itself can be investigated, e.g. in order to probe the propensity of different lipids towards vesicle formation [32] (Figure 3A). However, there are more effective ways of forming vesicles if the self-assembly process is not the point of interest.…”

Section: Self-assembled Vesiclesmentioning

confidence: 99%

“…However, there are more effective ways of forming vesicles if the self-assembly process is not the point of interest. [32]. (B) CHARMM-GUI Martini Maker, adapted from Ref.…”

Section: Self-assembled Vesiclesmentioning

confidence: 99%

Molecular Dynamics Simulations of Curved Lipid Membranes

Larsen¹

2022

Preprint

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Eukaryotic cells contain membranes with various curvatures, from the near-plane plasma membrane to the highly curved membranes of organelles, vesicles, and membrane protrusions. These curvatures are generated and sustained by curvature-inducing proteins, peptides, and lipids, and describing these mechanisms is an important scientific challenge. In addition to that, some molecules can sense membrane curvature and a thereby be trafficked to specific locations. The description of curvature-sensing is another fundamental challenge. Curved lipid membranes and their interplay with membrane-associated proteins can be investigated with molecular dynamics (MD) simulations, given the right tools. Various methods for simulating curved membranes with MD are discussed here, including tools for setting up simulation of vesicles, and methods for sustaining membrane curvature. The latter are divided into methods that exploit scaffolding virtual beads, methods that use curvature-inducing molecules, and methods applying virtual forces. The variety of simulation tools allow the researcher to closely match the conditions of experimental studies of membrane curvatures.

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“…Phospholipid-based biological membranes (PBBM) are classical constructions similar in structure with biological membranes. Such structures are frequently seen in various drug carriers, such as liposomes [ 1 , 2 , 3 ], ethosomes [ 4 , 5 , 6 , 7 ], solid lipid nanoparticles [ 8 , 9 , 10 , 11 ], micelles [ 12 , 13 , 14 , 15 ], nanoemulsions [ 16 , 17 ], etc. Moreover, PBBM are highly biocompatible and can encapsulate various drugs, such as hydrophobic and hydrophilic molecules, and biomolecules such as DNA or RNA, which have attracted clinical and industrial attention in recent years [ 18 , 19 , 20 , 21 ].…”

Section: Introductionmentioning

confidence: 99%

Mechanism Study on Nanoparticle Negative Surface Charge Modification by Ascorbyl Palmitate and Its Improvement of Tumor Targeting Ability

Wang

et al. 2022

Molecules

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Surface charge polarity and density influence the immune clearance and cellular uptake of intravenously administered lipid nanoparticles (LNPs), thus determining the efficiency of their delivery to the target. Here, we modified the surface charge with ascorbyl palmitate (AsP) used as a negatively charged lipid. AsP-PC-LNPs were prepared by dispersion and ultrasonication of AsP and phosphatidylcholine (PC) composite films at various ratios. AsP inserted into the PC film with its polar head outward. The pKa for AsP was 4.34, and its ion form conferred the LNPs with negative surface charge. Zeta potentials were correlated with the amount and distribution of AsP on the LNPs surface. DSC, Raman and FTIR spectra, and molecular dynamics simulations disclosed that AsP distributed homogeneously in PC at 1–8% (w/w), and there were strong hydrogen bonds between the polar heads of AsP and PC (PO2−), which favored LNPs' stability. But at AsP:PC > 8% (w/w), the excessive AsP changed the interaction modes between AsP and PC. The AsP–PC composite films became inhomogeneous, and their phase transition behaviors and Raman and FTIR spectra were altered. Our results clarified the mechanism of surface charge modification by AsP and provided a rational use of AsP as a charged lipid to modify LNP surface properties in targeted drug delivery systems. Furthermore, AsP–PC composites were used as phospholipid-based biological membranes to prepare paclitaxel-loaded LNPs, which had stable surface negative charge, better tumor targeting and tumor inhibitory effects.

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Design and simulation of the liposomal model by using a coarse-grained molecular dynamics approach towards drug delivery goals

Cited by 43 publications

References 72 publications

Molecular Dynamics Simulations of Curved Lipid Membranes

Molecular Dynamics Simulations of Curved Lipid Membranes

Molecular Dynamics Simulations of Curved Lipid Membranes

Mechanism Study on Nanoparticle Negative Surface Charge Modification by Ascorbyl Palmitate and Its Improvement of Tumor Targeting Ability

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