Establishment of the quantitative structure-activity relationship between the structure of terpenoids and their enhancing drug penetration ability through human skin based on density functional theory / 中国药学杂志

OBJECTIVE: To establish the quantitative structure-activity relationship (QSAR) for predicting the percutaneous permeation enhancing activity of terpenoids, using the indexes of reactivity in molecules as the important descriptors. METHODS: The structural and thermodynamic parameters of 41 terpenoids were optimized using B3/LYP method of DFT at the level of 6-311 + + G (2d, p). The backward method in stepwise multiple regression was used to establish the QSAR model for predicting activities of terpenes that enhanced drug penetration through human skin. RESULTS: The multiple correlation coefficient (r) was determined to be 0.655 and the square cross validated correlation coefficient (RCV2) was determined to be 0. 654. The QSAR model indicated that the electrostatic potentials (VS,ta, VS,max, VS,min), chemical potential (X), thermal capacity (Cp), and dipole moment (D) of individual molecules could be responsible for the in vitro permeation enhancing abilities of terpenoids. CONCLUSION: The indexes of reactivity in molecules based on density functional theory can simulate more exactly the quantitative relationship between the structures of penetration enhancers and their percutaneous permeation enhancing abilities for drugs, which will facilitate reasonable explanation of the model.

ERYTHROCYTE SODIUM CONTENT AND SODIUM TRANSPORT IN DIABETIC PATIENTS / 中华内分泌代谢杂志

The erythrocyte sodium content and sodium transport in 50 cases of diabetic patients (NIDDM) and 26 cases of normal subjects were determined. The results showed that the sodium content of erythrocyte was obviously higher in the diabetic patients than that in the normal subjects, the activity of Na-pumps of erythrocyte was obviously lower in diabetic patients than that in normal subjects, but there was no significant difference of permeability of erythrocyte membrane to sodium observed. The changes of erythrocyte sodium content and the activity of Na-pumps of erythrocyte were obviously greater in female diabetic patients than those in male diabetic patients. The addition of insulin in vitro at a concentration of 5mg/L significantly decreased the erythrocyte sodium content and increased the activity of Na-pumps of erythrocyte in diabetic patients.