NDLI: Electrostatics-mediated α-chymotrypsin inhibition by functionalized single-walled carbon nanotubes

Content Provider	Royal Society of Chemistry (RSC)
Author	Zhou, Jian Zhao, Daohui
Copyright Year	2017
Abstract	The α-chymotrypsin (α-ChT) enzyme is extensively used for studying nanomaterial-induced enzymatic activity inhibition. A recent experimental study reported that carboxylized carbon nanotubes (CNTs) played an important role in regulating the α-ChT activity. In this study, parallel tempering Monte Carlo and molecular dynamics simulations were combined to elucidate the interactions between α-ChT and CNTs in relation to the CNT functional group density. The simulation results indicate that the adsorption and the driving force of α-ChT on different CNTs are contingent on the carboxyl density. Meanwhile, minor secondary structural changes are observed in adsorption processes. It is revealed that α-ChT interacts with pristine CNTs through hydrophobic forces and exhibits a non-competitive characteristic with the active site facing towards the solution; while it binds to carboxylized CNTs with the active pocket through a dominant electrostatic association, which causes enzymatic activity inhibition in a competitive-like mode. These findings are in line with experimental results, and well interpret the activity inhibition of α-ChT at the molecular level. Moreover, this study would shed light on the detailed mechanism of specific recognition and regulation of α-ChT by other functionalized nanomaterials.
Starting Page	986
Ending Page	995
Page Count	10
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	2
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp04962a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Carbon nanotube Monte Carlo method Monte Carlo Adsorption Enzyme Active site CNT Molecular dynamics Nanomaterials Hydrophobe Parallel tempering Functional group
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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