Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics

• Published in: Theoretical chemistry accounts Vol. 139; no. 7
• Main Authors: da Silva Costa, Ana Carolina, Carvalho, Saulo Cardoso, de Farias Silva, Natália, do Nascimento-Júnior, Antônio Edilson Sousa, Cruz, Jorddy Neves, de Jesus Chaves Neto, Antônio Maia, do Socorro Barros Brasil, Davi, Silva-Júnior, José Otávio Carréra, Ribeiro-Costa, Roseane Maria
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01-07-2020; Springer Nature B.V
• Subjects: Aqueous solutions; Atomic/Molecular Structure and Spectra; Chemical potential; Chemistry; Chemistry and Materials Science; Chitosan; Drug delivery systems; Hydroxyl groups; Inorganic Chemistry; Molecular dynamics; Molecular orbitals; Nanoparticles; Organic Chemistry; Physical Chemistry; Radial distribution; Regular Article; Solubility; Solvation; Theoretical and Computational Chemistry; Nanoparticles; Molecular dynamics; Albendazole; Solvation; Chitosan
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-020-02620-0

Molecular dynamics (MD) simulations of chitosan (CS) and albendazole (ABZ) were performed in the presence (BW
1
BW
2
and BW
3
) and absence (
B
1
,
B
2
and
B
3
) 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 BW
1
and BW
2
with best Radial Distribution (RDF) profiles in aqueous medium as well as solvation energy indicating spontaneous formation of BW
1
and BW
2
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.