Abstract
Molecular dynamics (MD) simulations of chitosan (CS) and albendazole (ABZ) were performed in the presence (BW1 BW2 and BW3) and absence (B1, B2 and B3) of water to evaluate CS/ABZ interactions in synthesis and solubility through solvation effect of nanoencapsulated ABZ. Molecular chemical reactivity was investigated through DFT-based reactivity descriptors, electrophilicity (ɷ), chemical potential (μ) and chemical hardness (η) as well as values of boundary molecular orbitals HOMO and LUMO that revealed interactions of the amino and hydroxyl groups of CS with groups of nitrogen, sulfur and ABZ ester bond. MD showed BW1 and BW2 with best Radial Distribution (RDF) profiles in aqueous medium as well as solvation energy indicating spontaneous formation of BW1 and BW2 nanoparticles. MD simulations demonstrate CS as a carrier capable of spontaneously encapsulating hydrophobic ABZ molecules in water-containing environments. Thus, a new perspective was presented for planning and design of controlled drug delivery systems with low solubility through MD.
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