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Abstract Molecular modeling could serve as a useful technique for predicting the structure of new materials. Modeling work provides a complete description for the molecular structure and even leads to the discovery of a new material without consuming more chemicals or spending time and efforts. In the present work molecular modeling was used to provide complete molecular description for the interaction of chitosan with hydroxyapatite. There are 9 schemes to describe such interaction by applying the molecular modeling with personal computer, and using the physical interaction through active sites between chitosan and hydroxyapatite. The obtained results revealed that, there is no electron transfer and subsequently no ionization, while a change in partial charge took place which in turn increased the total dipole moment. Applying of QSAR for proposed structures, indicate that, the scheme 9 (the final proposed structure) is more biologically active than other schemes. And hence makes it suitable for biological application.Consequently, chitosan/ hydroxyapatite composites were synthesized following the wet spinning method. The prepared composites were characterized by FTIR. The selected composites were investigated by XRD and SEM supplemented with EDX.While the biological activity was tested through immersion in SBF for 7 days of 24 hours intervals. Water uptake and degradation of the selected composites were performed for the same time sequence. The developed biolayers were charactcterized by SEM and EDX.FTIR spectroscopy recorded the occurrence of PO4 bands in the composites proving its ability to interact with the surrounding molecules. The obtained results show that the synthesis of chitosan /hydroxapatite composites in fibers form posses high surface area, accordingly they are expected to interact effectively with the surrounding media. Biological activity of the selected composites is tested by soaking in the simulated body fluid (SBF), which is in a good agreement with the presented model. Accordingly this composite is biologically active and could be used for bone substitution. Correlating both modeling and experimental work revealed that the proposed theoretical structure indicates a composite dimension of about 1-2 nm. On the other hand, the prepared composite in the form of fiber having large surface area, which imparts the biological activity, is in a good agreement with the modeling work. . The biological activity tested biochemically is a good indicator for the structural morphology played by its fibers .The other composites recorded comparatively inferior activity |