Modulation of phase transition of thermosensitive liposomes with leucine zipper-structured lipopeptides

Physical Chemistry Chemical Physics : PCCP
Xiejun XuHonglai Liu

Abstract

Targeted therapy for cancer requires thermosensitive components in drug carriers for controlled drug release against viral cells. The conformational transition characteristic of leucine zipper-structured lipopeptides is utilized in our lab to modulate the phase transition temperature of liposomes, thus achieving temperature-responsive control. In this study, we computationally examined the conformational transition behaviors of leucine zipper-structured lipopeptides that were modified at the N-terminus by distinct functional groups. The conformational transition temperatures of these lipopeptides were determined by structural analysis of the implicit-solvent replica exchange molecular dynamics simulation trajectories using the dihedral angle principal component analysis and the dictionary of protein secondary structure method. Our calculations revealed that the computed transition temperatures of the lipopeptides are in good agreement with the experimental measurements. The effect of hydrogen bonds on the conformational stability of the lipopeptide dimers was examined in conventional explicit-solvent molecular dynamics simulations. A quantitative correlation of the degree of structural dissociation of the dimers and their bindi...Continue Reading

References

Apr 15, 2003·Journal of Computational Chemistry·José Mario Martínez, Leandro Martínez
Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
Nov 23, 2005·Bioinformatics·Konstantin ArnoldTorsten Schwede
Jul 7, 2007·The Journal of Chemical Physics·Alexandros AltisGerhard Stock
Oct 22, 2008·Nucleic Acids Research·Florian KieferTorsten Schwede
Feb 21, 2009·Journal of Computational Chemistry·L MartínezJ M Martínez
Mar 1, 2012·Biomacromolecules·Patricio O CraigFernando A Goldbaum
May 19, 2012·Journal of Chemical Theory and Computation·Krishna RavindranathanCristiano R W Guimarães
Jan 8, 2013·Journal of Molecular Graphics & Modelling·Chompoonut RungnimHisashi Okumura
May 2, 2014·Nucleic Acids Research·Marco BiasiniTorsten Schwede
May 8, 2014·Journal of Chemical Theory and Computation·Callum J DicksonRoss C Walker
Mar 24, 2015·Chemical Communications : Chem Comm·Ian W Hamley
Nov 18, 2015·Journal of Chemical Theory and Computation·James A MaierCarlos Simmerling
Mar 25, 2016·Physical Chemistry Chemical Physics : PCCP·Sijia WangHonglai Liu
Jan 19, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Sijia WangHonglai Liu
Aug 16, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Sabina Rodríguez-HermidaDaniel Maspoch

❮ Previous
Next ❯

Citations

Feb 12, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Liang DingXuefeng Pan

❮ Previous
Next ❯

Methods Mentioned

BETA
differential

Software Mentioned

Amber15
PACKMOL
Gromacs
AMBER
dPCA
Gaussian09W

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.