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Current trends in molecular modeling methods applied to the study of cyclodextrin complexes

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Abstract

In this review the authors present an overview of different molecular modeling campaigns dealing with the study and characterization of cyclodextrins (CDs) inclusion complexes with applicability to diverse biomedical and technological domains. The aim of this review is to present in a concise manner the new tendencies towards CDs molecular modeling studies in the context of a scientific computing era characterized by detailed and exhaustively validated molecular modeling protocols combined with and enormous and continuously growing computing power. Therefore, the present review covers research efforts reported in the last 5 years, including the simulation of native and modified CDs in a new and more detailed manner than what was possible in the past as well as their inclusion complexes with bioactive molecules studied by detailed protocols and exhaustive free-energy of binding calculations. Also, particular emphasis is devoted to the molecular modeling simulation of CDs included as part of drug delivery matrixes and intelligent nanodevices such as CD-based molecular motors.

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Acknowledgements

The authors gratefully acknowledge financial support from the Secretaria de Ciencia y Técnica of the Universidad Nacional de Córdoba (SECYT-UNC), the Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), and the Agencia Nacional de Promoción Científica y Técnica (ANPCyT), Argentina.

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  1. Departamento de Ciencias Farmacéuticas, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Córdoba, Argentina

    Mario Alfredo Quevedo & Ariana Zoppi

  2. Unidad de Investigación y Desarrollo en Tecnología Farmacéutica – UNITEFA (CONICET-UNC), Córdoba, Argentina

    Mario Alfredo Quevedo & Ariana Zoppi

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  1. Mario Alfredo Quevedo
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  2. Ariana Zoppi
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Correspondence to Ariana Zoppi.

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Quevedo, M.A., Zoppi, A. Current trends in molecular modeling methods applied to the study of cyclodextrin complexes. J Incl Phenom Macrocycl Chem 90, 1–14 (2018). https://doi.org/10.1007/s10847-017-0763-z

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