Atomistic Simulations for Construction of an 'in Vitro-In Vivo-Ex Vivo-in Cyto-in silico' Performance-Correlation Profile within Biomedical Material Assemblies

摘要

In silico static-lattice atomistic simulations(SLAS)and molecular mechanics energy relationships(MMER),in vacuum and solvent phase,have been employed by our research group to quantify and correlate the am vitro-in vivo-ex vivo a in cytoa performance of various drug delivery systems and tissue engineering scaffolds.The reactional profiles of multicomponent biomedical material assemblies,polymeric combinations,ionic and chemical crosslinkers,enzymatic degradation,mucopeptidic interactions,and stimuli-responsive systems were elucidated by exploring the spatial disposition of the molecular components.The presentation will focus on the applications of SLAS and MMER in our recently completed and published studies and will discuss: 1.nanoformation and solvation properties of the surfactant-emulsified polymeric nanosy stems;2.stabilizer-interaction displayed considerable stereospecificity,proper spacing and geometry of the coordination shell providing acrosslinking stabilizedastabilized emulsiona systems.3.amphiphilic polymerapeptide aggregation confirmed that passing of a polymerapeptide conjugate through the cell membrane requires a hydrophilicalipophilic-balance with lipophilicity on the higher side.4.incorporation of a physical crosslinker to a polymer complex lead to the accumulation of cohesion forces among the side-by-side polymer fragments chains,due to intermolecular crosslinking,inducing an axial stress;5.energy stabilization,low SVR,high density,lower polarizability and lower refractivity lead to highly efficient interactions within the poly electrolyte complexes;6.plasticizers and crosslinking closely effect the acohesive energy density(CED)a and hence the mechanical properties of polymeric fibers.The molar volume defines the elastic as well cohesive properties of a polymeric architecture;7.catalytic action of enzymes reduces molecular energy by a large quantity through relaxing close interatomic contacts;8.protein-polysaccharide and polymer-mucopeptide complexes;9.biological mucoglycopeptideapolymer dimerizations impacted the pK profile of drugs as they played a significant role in the retention of the polymeric implant for a longer time in the vaginal tissue with strong binding constants;10.electroactive molecules in electroresponsive hydrogels tend to drift close to the hydrogen-bonding sites sunken inside the polymer structure displaying a critical ajump diffusional behavioura.11.molecular interactions inherent to multicomponent matrix formation and the mucoadhesion mechanism.