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Molecular dynamic of curcumin/chitosan interaction using a computational molecular approach: Emphasis on biofilm reduction.

Abstract：

:Nanotechnology-based drug delivery systems have been used to enhance bioavailability and biological activities. Chitosan incorporating curcumin can serve as a biocompatible substitute for metallic nanoparticles in preventing biofilm formation of Streptococcus mutans and plaque on teeth. The interactions between chitosan nanoparticle as a carrier and curcumin, a natural antibacterial agent, were simulated. The binding conformation between curcumin-chitosan was obtained using the Lamarckian Genetic Algorithm in Autodock™ software in chitosan nanoparticle. The interaction stability was examined in the molecular dynamic stages, with isothermal-isobaric ensemble in the CHARMM Force Field. The results showed the root mean square deviation (RMSD) and the root mean square fluctuations (RMSF) for all complex's atoms were relaxed after 4ns (RMSD for the all-atoms was 26.81±0.1 (Å); RMSF 1.13±0.02Å). For each section, the estimation of RMSD, RMSF, radius of gyration, inter-H bond and other analysis confirmed that, during the first interval;10ns, there was a stable binding between the two sections. Although all bindings disappeared from 10 to 20ns, the curcumin was trapped inside the chitosan nanoparticles, and no release took place until 20ns, after which the curcumin began to release. This trend suggests that chitosan nanoparticle has ability to carry the curcumin.

journal_name

Int J Biol Macromol

journal_title

International journal of biological macromolecules

authors

Khezri A,Karimi A,Yazdian F,Jokar M,Mofradnia SR,Rashedi H,Tavakoli Z

doi

10.1016/j.ijbiomac.2018.03.100

subject

Has Abstract

pub_date

2018-07-15 00:00:00

pages

972-978

eissn

0141-8130

issn

1879-0003

pii

S0141-8130(18)30551-8

journal_volume

114

pub_type

杂志文章

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