title: Noninvasive cellular internalization of silver molecules by chitosan nanoneedles: a novel nanocarrier.
abstract: We explore with molecular modeling, dynamics simulations, and a statistical model the ability of chitosan nanoneedles (CNNs) to be internalized into a model lipid bilayer as a function of their length, keeping in view of their applications in the field of biomedicine for advanced targeted drug delivery. In this study, we have computationally modeled and studied the structural geometry and the stability of CNNs formed by 4, 6, and 8 subunits. We reported the molecular surface analysis of the modeled CNNs along with molecular dynamic (MD) simulations studies toward revealing the noninvasive cellular internalization potential of these CNNs and a case study has been carried to study the ability of CNNs to translocate silver nanoparticles across membrane. The present results are strongly in support of further exploration of 8 subunits based CNNs for their application as target drug delivery vehicles. The hydrophilicity of the CNNs has been attributed as one of the key factors responsible for the internalization process. Moreover, our MD simulation studies marched the ability of CNNs to translocate silver nanoparticles through biological membrane in a similar manner that resembles cell-penetrating peptides.
authors.affiliation: a Bharati Vidyapeeth's College of Pharmacy , Kolhapur 416 004 , Maharashtra , India.
authors.forename: B S
authors.initials: BS
authors.lastname: Wakure
authors.affiliation: a Bharati Vidyapeeth's College of Pharmacy , Kolhapur 416 004 , Maharashtra , India.
authors.forename: N M
authors.initials: NM
authors.lastname: Bhatia
authors.affiliation: b Innovative Informatica Technologies , Hyderabad 500 049 , India.
authors.forename: Hussain Basha
authors.initials: HB
authors.lastname: Syed
mesh_terms: D001692:Biological Transport; D002462:Cell Membrane / Q000378:metabolism; D048271:Chitosan / Q000737:chemistry / Q000378:metabolism; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D042541:Intracellular Space; D053768:Metal Nanoparticles; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D010539:Permeability; D012834:Silver / Q000737:chemistry / Q000378:metabolism; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D012834:Silver; D048271:Chitosan
keywords: MD simulation; cell penetration; chitosan nanoneedles (CNNs); molecular modeling