Validation of a Novel Molecular Dynamics Simulation Approach for Lipophilic Drug Incorporation into Polymer Micelles

Water Uptake, Distribution, and Mobility in Amorphous Poly( d , l ‐Lactide) by Molecular Dynamics Simulation

“…16,17 Recent years have witnessed a growing interest in the field of biodegradable polymers and, consequently, in computational activities to explore various molecular properties of biodegradable polymers. [18][19][20][21] Poly(lactide) (PLA) and its copolymers are among the most widely used synthetic biodegradable polymers for drug encapsulation and delivery with several products for controlled release of proteins or peptides on the market. [22][23][24] Biodegradable polymers such as PLA and its copolymers are also useful for applications in biotechnology (e.g., medical devices, implants, and tissue engineering), packaging, and other areas.…”

“…Recent years have witnessed a growing interest in the field of biodegradable polymers and, consequently, in computational activities to explore various molecular properties of biodegradable polymers . Poly(lactide) (PLA) and its copolymers are among the most widely used synthetic biodegradable polymers for drug encapsulation and delivery with several products for controlled release of proteins or peptides on the market .…”

Effects of Molecular Interactions on Miscibility and Mobility of Ibuprofen in Amorphous Solid Dispersions With Various Polymers

“…Various analytical utility programs (e.g., ptraj and antechamber) in Amber 13, VMD 1.8.7 (University of Illinois, Urbana, IL) 48 and other programs developed in house were used to calculate structural and thermodynamic properties of the simulated systems. The interaction parameter c between a drug and polymer of interest, c drug-polymer , was calculated as follows [49][50][51] :…”

“…where DH mix is the enthalpy of mixing, V site is the lattice site volume, assumed to be equal to the average size of a polymer repeat unit, R is the gas constant, and T is temperature. Because for a condensed solid dispersion, the contribution of pDV mix to DH mix can be ignored, DH mix was calculated from the cohesive energies (DE v ) of the simulated drug and polymer systems and their mixtures [49][50][51] :…”

Nanoparticulate Carriers of Anticancer Drugs and Therapeutics

“…For example, the aqueous solubility of cyclosporine A is 0.01 mM, but its solubility in PEG-hexyl-PLGA micelles increases to 1.10 mM [9]. Methoxy poly (ethylene glycol)-poly (lactic acid) copolymer (mPEG-PLA) micelles encapsulated hydrophobic curcumin via a *Corresponding author: Ignác Capek, Institute of Measurement Sciences SAS, Bratislava, Slovakia.…”