Characterization and Molecular Modelling of Non-Antibiotic Nanohybrids for Wound Healing Purposes Valentino, Caterina Martínez Rodríguez, Tomás Hernández Benavides, Pablo José Arrebola Vargas, Francisco Jesús Paredes Martínez, José Manuel Sainz Díaz, Claro Ignacio Medina Pérez, María Del Mar Aguzzi, Carola Bentonite Halloysite Chlorhexidine Spray drying Molecular modelling Wound healing Chronic wounds Biocompatibility Antimicrobial properties Antibiotic resistance This work was supported by Project PID2020-112737RB-I00, funded by MCIN/AEI/ 10.13039/501100011033 and the Andalusian P18-RT-3786 project. Additional information about the project PID2020-112737RB-I00 is available at the website www.herisam.es (accessed on 31 March 2023). The healing process of chronic wounds continues to be a current clinical challenge, wors- ened by the risk of microbial infections and bacterial resistance to the most frequent antibiotics. In this work, non-antibiotic nanohybrids based on chlorhexidine dihydrochloride and clay minerals have been developed in order to design advanced therapeutic systems aimed to enhance wound healing in chronic lesions. To prepare the nanohybrids, two methodologies have been compared: the intercala- tion solution procedure and the spray-drying technique, the latter as a one-step process able to reduce preparation times. Nanohybrids were then fully studied by solid state characterization techniques. Computational calculations were also performed to assess the interactions between the drug and the clays at the molecular level. In vitro human fibroblast biocompatibility and antimicrobial activity against Staphylococcus aureus and Pseudomonas aeruginosa were assessed to check biocompatibility and potential microbicidal effects of the obtained nanomaterials. The results demonstrated the effective organic/inorganic character of the nanohybrids with homogeneous drug distribution into the clayey structures, which had been confirmed by classical mechanics calculations. Good biocompatibility and microbicidal effects were also observed, especially for the spray-dried nanohybrids. It was suggested that it could be due to a greater contact area with target cells and bacterial suspensions. 2023-06-07T07:33:03Z 2023-06-07T07:33:03Z 2023-04-04 journal article Valentino, C.; Martínez Rodríguez, T.; Borrego-Sánchez, A.; Hernández Benavides, P.; Arrebola Vargas, F.; Paredes, J.M.; Rossi, S.; Sainz Díaz, C.I.; Sandri, G.; Grisoli, P.; et al. Characterization and Molecular Modelling of Non-Antibiotic Nanohybrids for Wound Healing Purposes. Pharmaceutics 2023, 15, 1140. [https://doi.org/10.3390/pharmaceutics15041140] https://hdl.handle.net/10481/82305 10.3390/pharmaceutics15041140 eng http://creativecommons.org/licenses/by/4.0/ open access Atribución 4.0 Internacional MDPI