Quantitative Structure-activity Relationship during the Freezing Process of Cryoprotectants Used for Thermal Expansion of Articular Cartilage
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Abstract:
There is often a lack of control basis for experimental conditions and cryoprotective agents used during the cryopreservation of articular cartilage. After calculating the diverse molecular descriptors of alcohol-protectants, quantitative structure-activity relationship (QSAR) predictive models based on crystallization enthalpy and thermal strains were built using the genetic function approximation (GFA) method and selected descriptors. The values of R2 and Rpre2 were 0.931, 0.881 and 0.845, 0.733, respectively, sharing a preferably fitting and predictive ability. On analyzing the model, the cooling rate and concentration of the cryoprotectant were confirmed to be the main factors that affected the values of crystallization enthalpy and thermal strain. The degree to which the cooling rate affected the crystallization enthalpy was constrained by the molecular weight. Meanwhile, an optimal cooling rate (3 ℃/min) of the thermal strain was found. In addition, the cryoprotectant shows a stronger protective effect with higher values of molecular polar surface area and AlogP. Moreover, an appropriate proportion of hydroxyl and carbon atoms results in a smaller crystallization enthalpy, indicating an enhanced protective effect. These results suggest that the molecular structure of cryoprotective agents is an important factor determining the effect of cryopreservation. The QSAR model developed in this study can be used for the optimization of freezing conditions.
