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Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics

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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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Acknowledgments

All the authors would like to thank the National Council for Scientific and Technological Development (CNPq), EMBRAPA, Brazilian Federal Agency for Support and Evaluation of Graduate Education (CAPES) (001) and Dean of Graduate Studies and Research (PROPESP/UFPA).

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Authors and Affiliations

  1. Laboratory of Pharmaceutical Nanotechnology, Federal University of Pará, Rua Augusto Corrêa, PO Box: 479, Rua Augusto Corrêa, No. 01, Guamá, 66075-110, Belém, Pará, Brazil

    Ana Carolina da Silva Costa, Saulo Cardoso Carvalho & Roseane Maria Ribeiro-Costa

  2. National Industrial Training Service - SENAI, 66093-050, Belém, Pará, Brazil

    Natália de Farias Silva

  3. Institute of Technology, Federal University of Pará, 66075-110, Belém, Pará, Brazil

    Antônio Edilson Sousa do Nascimento-Júnior, Jorddy Neves Cruz & Davi do Socorro Barros Brasil

  4. Laboratory of Preparation and Computation of Nanomaterials, Federal University of Pará, 66075-110, Belém, Pará, Brazil

    Antônio Maia de Jesus Chaves Neto

  5. Laboratory of Pharmaceutical and Cosmetic R&D, Federal University of Pará, 66075-110, Belém, Pará, Brazil

    José Otávio Carréra Silva-Júnior

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  1. Ana Carolina da Silva Costa
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da Silva Costa, A.C., Carvalho, S.C., de Farias Silva, N. et al. Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics. Theor Chem Acc 139, 105 (2020). https://doi.org/10.1007/s00214-020-02620-0

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