Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics

Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics

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...

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Bibliographic Details
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
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Summary: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.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-020-02620-0