PMID- 33797184
OWN - NLM
STAT- MEDLINE
DCOM- 20220307
LR  - 20220307
IS  - 1552-4965 (Electronic)
IS  - 1549-3296 (Linking)
VI  - 109
IP  - 10
DP  - 2021 Oct
TI  - Design of new drug delivery platform based on surface functionalization of black 
      phosphorus nanosheet with a smart polymer for enhancing the efficiency of 
      doxorubicin in the treatment of cancer.
PG  - 1912-1921
LID - 10.1002/jbm.a.37183 [doi]
AB  - The development of drug delivery systems (DDSs) has raised hopes for targeted 
      cancer therapy. Smart polymers can be conjugated with several nanoparticles and 
      increase their efficiency in biomedical applications. In this work, the classical 
      molecular dynamics and well-tempered metadynamics simulations are performed to 
      study the behavior of black phosphorus (BPH) nanosheet functionalized with 
      polyethylenimine (PEI) in adsorption, diffusion, and release of doxorubicin (DOX) 
      anticancer drug. Adsorption of the drug on PEI-BPH surface is mainly due to the 
      formation of strong pi-pi interaction between the drug and BPH. The drug-binding 
      to the nanosheet is enhanced by the intermolecular hydrogen bond that formed 
      between DOX and PEI. The energy values for the interaction of DOX with BPH and 
      PEI are calculated to be about - 180 and - 50 kJ/mol, respectively. The obtained 
      results indicated that the adsorption of the drug molecules on the nanosheet 
      destroyed the hydration layer around the BPH-PEI surface. The free energy 
      calculation for DDS shows a global minimum in which the distances of DOX from BPH 
      surface and PEI are about 1.0 and 0.5 nm, respectively. Furthermore, the 
      diffusion of DDS into the membrane has a macropinocytosis pathway that is in line 
      with experimental observations. Moreover, it is found that, unlike the isolated 
      DOX, the drug in complex with BPH-PEI can be easily penetrated membrane cells. 
      The study of the pH-responsive release of the drug shows the high solubility of 
      the polymer in the water environment plays the main role in swelling of DDS and 
      the release of the DOX molecules.
CI  - (c) 2021 Wiley Periodicals LLC.
FAU - Hashemzadeh, Hassan
AU  - Hashemzadeh H
AUID- ORCID: 0000-0002-0894-639X
AD  - Department of Chemistry, University of Birjand, Birjand, Iran.
FAU - Raissi, Heidar
AU  - Raissi H
AD  - Department of Chemistry, University of Birjand, Birjand, Iran.
LA  - eng
PT  - Journal Article
DEP - 20210402
PL  - United States
TA  - J Biomed Mater Res A
JT  - Journal of biomedical materials research. Part A
JID - 101234237
RN  - 0 (Polymers)
RN  - 27YLU75U4W (Phosphorus)
RN  - 80168379AG (Doxorubicin)
SB  - IM
MH  - Diffusion
MH  - Doxorubicin/chemistry/pharmacology/*therapeutic use
MH  - *Drug Delivery Systems
MH  - Drug Liberation
MH  - Humans
MH  - Molecular Dynamics Simulation
MH  - Nanoparticles/*chemistry
MH  - Neoplasms/*drug therapy/pathology
MH  - Phosphorus/*chemistry
MH  - Polymers/*chemistry
MH  - Static Electricity
MH  - Surface Properties
MH  - Thermodynamics
OTO - NOTNLM
OT  - free energy calculation
OT  - metadynamics simulation
OT  - pH-responsive
OT  - polyethylenimine
OT  - surface functionalization
EDAT- 2021/04/03 06:00
MHDA- 2022/03/08 06:00
CRDT- 2021/04/02 06:54
PHST- 2021/02/23 00:00 [revised]
PHST- 2020/10/06 00:00 [received]
PHST- 2021/03/24 00:00 [accepted]
PHST- 2021/04/03 06:00 [pubmed]
PHST- 2022/03/08 06:00 [medline]
PHST- 2021/04/02 06:54 [entrez]
AID - 10.1002/jbm.a.37183 [doi]
PST - ppublish
SO  - J Biomed Mater Res A. 2021 Oct;109(10):1912-1921. doi: 10.1002/jbm.a.37183. Epub 
      2021 Apr 2.