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This paper presents a novel cheminformatics approach for the design and synthesis of hydroxyapatite/collagen nanocomposites, which have potential biomedical applications in tissue engineering, drug delivery, and orthopedic and dental implants. The nanocomposites are synthesized by the co-precipitation method with different ratios of hydroxyapatite and collagen. Their mechanical, biological, and degradation properties are analyzed using various experimental and computational techniques. Attenuated total reflection–Fourier-transform infrared spectroscopy, thermogravimetric analysis, and X-ray diffraction unveil the low crystallinity and nanoscale particle size of hydroxyapatite (22.62 nm) and hydroxyapatite/collagen composites (14.81 nm). These findings are substantiated by scanning electron microscopy with energy-dispersive X-ray spectroscopy, confirming the Ca/P ratio between 1.65 and 1.53 and attesting to the formation of non-stoichiometric apatites in all samples, further validated by molecular simulation. The antimicrobial activity of the nanocomposites is evaluated in vitro against several bacterial and fungal strains, demonstrating their medical potential. Additionally, in silico analyses are performed to predict the absorption, distribution, metabolism, and excretion properties and the bioavailability of the collagen samples. This study paves the way for the development of novel biomaterials using chemoinformatics tools and methods, facilitating the optimization of design and synthesis parameters, as well as the prediction of biological outcomes. Future research directions should encompass the investigation of in vivo biocompatibility and bioactivity of the nanocomposites, while exploring further applications and functionalities of these innovative materials. [ABSTRACT FROM AUTHOR]

This paper proposes the development of a biomimetic composite based on naturally derived biomaterials. This freeze-dried scaffold contains a microwave-synthesized form of biomimetic hydroxyapatite (HAp), using the interwoven hierarchical structure of eggshell membrane (ESM) as bio-template. The bone regeneration capacity of the scaffold is enhanced with the help of added tricalcium phosphate from bovine Bone ash (BA). With the addition of Gelatin (Gel) and Chitosan (CS) as organic matrix, the obtained composite is characterized by the ability to stimulate the cellular response and might accelerate the bone healing process. Structural characterization of the synthesized HAp (ESM) confirms the presence of both hydroxyapatite and monetite phases, in accordance with the spectroscopy results on the ESM before and after the microwave thermal treatment (the presence of phosphate group). Morphology studies on all individual components and final scaffold, highlight their morphology and porous structure, characteristics that influence the biocompatibility of the scaffold. Porosity, swelling rate and the in vitro cytotoxicity assays performed on amniotic fluid stem cells (AFSC), demonstrate the effective biocompatibility of the obtained materials. The experimental results presented in this paper highlight an original biocomposite scaffold obtained from naturally derived materials, in a nontoxic manner. [ABSTRACT FROM AUTHOR]