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

Khezri, Azam, Karimi, Arsalan, Yazdian, Fatemeh, Jokar, Mahmoud, Mofradnia, Soheil Rezazadeh, Rashedi, Hamid, Tavakoli, Zahra
International journal of biological macromolecules 2018 v.114 pp. 972-978
Streptococcus mutans, algorithms, antibiotics, bioactive properties, bioavailability, biofilm, chitosan, computer software, curcumin, drug delivery systems, nanoparticles, teeth
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.