A novel approach to prepare a composite of hydroxyapatite with cellulose nanocomposites by novel methods including theoretical studies

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dc.contributor.authorAzzaoui, Khalil
dc.contributor.authorAaddouz, Mohamed
dc.contributor.authorJodeh, Shehdeh
dc.contributor.authorHammouti, Belkheir
dc.contributor.authorHanbali, Ghadir
dc.contributor.authorSabbahi, Rachid
dc.contributor.authorKaya, Savas
dc.date.accessioned2025-05-04T16:46:57Z
dc.date.available2025-05-04T16:46:57Z
dc.date.issued2025
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThis paper presents a novel cheminformatics approach for the design and synthesis of hydroxyapatite/cellulose nanocomposites, which have potential biomedical and environmental applications, removal of dyes. The nanocomposites are synthesized by the co-precipitation method with different ratios of hydroxyapatite and cellulose. Over the past decade, calcium phosphate composites and similar biomaterials have seen commercial use in bone substitution and allograft applications. These biomaterial composites, which include an organic matrix and an inorganic mineral, have been developed. The principal inorganic component is hydroxyapatite, with the organic matrix made of cellulose derived from Esparto STIPA TENACISSIMA TENDRARA which covers the territory of Tendrara, from Eastern-Morocco. The final product received extensive characterization using techniques such as FTIR, XRD, thermal analysis, Morphological studies, XPS, 31P NMR, AFM, SEM, Ligand preparation and Prediction of ADME/Toxicity Properties, with SEM micrographs revealing the product's nanometric size, XRD analysis show that a significant hydrogen bonding interaction between HAp and cellulose may have occurred as the cellulose peak intensity steadily decreased with HAp level. Concurrently, enterprises have been recorded discharging substantial amounts of methylene blue into natural water sources, raising worries about human health and ecosystems. Computational analysis revealed the compound's properties, revealing potential side effects and environmental risks. Toxicity tests have identified considerable hazards, particularly for cardiac problems, necessitating cautious use. Theoretical computations confirmed the composites' high contact strength, particularly when HAp, Ce, and HAp/Ce were deprotonated. These findings are consistent with experimental evidence. Theoretical calculations utilizing Monte Carlo (MC) and Molecular Dynamic (MD) simulation models revealed that the produced foams had an outstanding affinity for methylene blue, as shown by strongly negative adsorption energy values indicating strong interactions with adsorbate surfaces. Based on the calculated chemical hardness values for the adsorbent, adsorbate, and the complex system, it can be inferred that the adsorbent system demonstrates a higher level of hardness in comparison to the adsorbate.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2025R628]
dc.description.sponsorshipThe authors extend their appreciation to the Researchers Supporting Project number (RSPD2025R628), King Saud University, Riyadh, Saudi Arabia for supporting this research
dc.identifier.doi10.1038/s41598-025-89890-5
dc.identifier.issn2045-2322
dc.identifier.issue1
dc.identifier.pmid40148379
dc.identifier.scopus2-s2.0-105001152579
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1038/s41598-025-89890-5
dc.identifier.urihttps://hdl.handle.net/20.500.12418/35427
dc.identifier.volume15
dc.identifier.wosWOS:001455385500012
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherNature Portfolio
dc.relation.ispartofScientific Reports
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250504
dc.subjectComposite
dc.subjectBiomaterials
dc.subjectCellulose
dc.subjectHydroxyapatite
dc.subjectMolecular dynamic simulation
dc.subjectDFT
dc.subjectADMET
dc.subjectMonte Carlo (MC)
dc.titleA novel approach to prepare a composite of hydroxyapatite with cellulose nanocomposites by novel methods including theoretical studies
dc.typeArticle

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