PEGylation within a confined hydrophobic cavity of a protein
Literature Information
The conjugation of polyethylene glycol (PEG) to proteins, known as PEGylation, has increasingly been employed to expand the efficacy of therapeutic drugs. Recently, research has emphasized the effect of the conjugation site on protein–polymer interactions. In this study, we performed atomistic molecular dynamics (MD) simulations of lysine 116 PEGylated bovine serum albumin (BSA) to illustrate how conjugation near a hydrophobic pocket affects the conjugate's dynamics and observed altered low mode vibrations in the protein. MD simulations were performed for a total of 1.5 μs for each PEG chain molecular mass from 2 to 20 kDa. Analysis of preferential PEG–BSA interactions showed that polymer behavior was also affected as proximity to the attractive protein surface patches promoted interactions in small (2 kDa) PEG chains, while the confined environment of the conjugation site reduced the expected BSA surface coverage when the polymer molecular mass increased to 10 kDa. This thorough analysis of PEG–BSA interactions and polymer dynamics increases the molecular understanding of site-specific PEGylation and enhances the use of protein–polymer conjugates as therapeutics.
Related Literature
Expansion of the sortase-mediated labeling method for site-specific N-terminal labeling of cell surfaceproteins on living cells
Teruyasu Yamamoto
DOI: 10.1039/B818792D
One-pot noncovalent method to functionalize multi-walled carbon nanotubes using cyclomatrix-type polyphosphazenes
Jianwei Fu, Xiaobin Huang, Yawen Huang, Jiawei Zhang, Xiaozhen Tang
DOI: 10.1039/B818071G
Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity‡
Andrew G. Leach, Rebecca Cann, Simone Tomasi
DOI: 10.1039/B818744D
Verification of specific G-quadruplex structure by using a novel cyanine dye supramolecular assembly: I. Recognizing mixed G-quadruplex in human telomeres
Junfeng Xiang, Yalin Tang, Guangzhi Xu
DOI: 10.1039/B820101C
Novel defluorinative alkylation of trifluoroacetaldehyde N,O-acetal derivatives and its application to multi-component reaction
Hikaru Yanai, Takeo Taguchi
DOI: 10.1039/B817599C
Preparation, characterization and catalytic performance of Mo–V–O oxide layers linked by alkylamines
Feng Wang, Wataru Ueda
DOI: 10.1039/B817118A
A double cubane structure in organoplatinum(iv) chemistry
Muhieddine S. Safa, Michael C. Jennings, Richard J. Puddephatt
DOI: 10.1039/B822683K
Versatile, efficient derivatization of polysiloxanesvia click technology
Ferdinand Gonzaga, Gilbert Yu, Michael A. Brook
DOI: 10.1039/B821788B
Reversible photoisomerisability and particle size changes of mill-dispersed azobenzene crystals in water
DOI: 10.1039/B820022J
You might also like
What are the main uses of (5-Sulfamoyl-3-pyridinyl)boronic acid (CAS: 951233-61-7)?
(5-Sulfamoyl-3-pyridinyl)boronic acid is primarily used in chemical synthesis, p...
How is Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate (CAS: 1942858-50-5) typically synthesized?
Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate is typically synthesized via est...
What precautions should be taken when handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0)?
When handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0), it is important to use p...
What are the physical and chemical properties of 1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2)?
1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2) is a crystalline c...
What industries use Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate (CAS: 174726-87-5)?
Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carbox...
What precautions should be taken when handling Delta-7-Avenasterol (CAS: 23290-26-8)?
When handling Delta-7-Avenasterol (CAS: 23290-26-8), it is important to wear app...
What precautions should be taken when handling N-({(5R)-3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide (CAS: 872992-20-6)?
Proper handling involves the use of personal protective equipment such as gloves...
What precautions should be taken when handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylate (CAS: 79099-00-6)?
When handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylat...
What is N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7)?
N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7) is a organic compou...
Is [2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) safe?
[2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) is generally considered safe...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![4,10-Dihydroxy-3H-pyrano[3,4,5-kl]xanthen-3-one structure 4,10-Dihydroxy-3H-pyrano[3,4,5-kl]xanthen-3-one structure](https://static.chemtradehub.com/structs/125/1259330-61-4-de48.webp)
![4-Fluoro-2-(4-{[(3S,4R)-4-(2-hydroxy-2-propanyl)-3-pyrrolidinyl]amino}-6,7-dimethoxy-2-quinazolinyl)phenol hydrochloride (1:1) structure 4-Fluoro-2-(4-{[(3S,4R)-4-(2-hydroxy-2-propanyl)-3-pyrrolidinyl]amino}-6,7-dimethoxy-2-quinazolinyl)phenol hydrochloride (1:1) structure](https://static.chemtradehub.com/structs/143/1431697-96-9-619c.webp)