Objective To explore the investigation method of complicated and profound traditional Chinese herbal medicine,the potential action mechanisms of flavonoids from Scutellaria baicalensis were studied by docking calculation.Methods In total, eight flavonoids (aglycones and their glicosides) from S. baicalensis were selected as ligands.The crystalline structures of targets related to common diseases were used as the receptors for calculation. The calculations were conducted with Schr(o)dinger software package. The grading standard of selectivity was developed according to G-score between ligands and receptors. Results Twenty-six pharmacologic actions have been reported.Among all effects in literature, nine of them can be deduced from the docking calculation of aglycone. From glycosides with grade ++, 25 reported effects can be estimated by calculation. Apparently, the target selectivity of aglycones and their glycosides are different form the virtual evaluation. The virtual evaluation results of glycosides were closer to the reported effects. Conclusion Our proposed virtual evaluation method seems an effective way to investigate the complicated system of traditional Chinese herbal medicine. It suggests that aglycones may be effective as the form of glucoside in vivo, and metabolism is a very important factor for virtual evaluation.

Objective To elucidate potential activities of phthalides and terpenoids from Angelica sinensis by theoreticaldocking calculation.Methods Eleven components of phthalides and terpenoids were selected as ligand.Thecrystalline structures of targets related to common diseases were used as the receptors for calculation.Thecalculations were conducted with Schr(o)dinger software package.The grading standard of selectivity was developedaccording to G-score between ligands and receptors.Results Selective targets of phthalides and terpenoids wererelated to nevous system diseases,cancer,pain,diabetes,cardiovascular disease,liver cirrhosis,nephrotic syndrome,inflammatory diseases,rheumatoid arthritis,dermatosis,leukemia,microbial inflections,immune diseases,andhypercholesterolemia.In addition to the medical treatments reported in the literature,our research also indicated thatthese two classes of compounds may be used for tumor,diabetes,rheumatoid arthritis,dermatosis,leukemia,livercirrhosis,and nephrotic syndrome.According to our research,the effects of phthalides and terpenoids may be not sostrong.Conclusion The effects of phthalides and terpenoids on diseases founded through virtual evaluation accord greatly with those reported in experiment and clinic.The combination of computer-aided drug evaluation technique and experiment is definitely an important and fast way to investigate the effects and mechanisms of traditional Chinese medicine.

In the present research, molecular simulation and quantum chemistry calculations were combined to investigate the thermal stability of three kinds of insulin aggregations and the effect of Zn (II) ion coordination on these aggregations. The results of molecular simulation indicated that the three insulin dimers in the same sphere closed hexamer had synergistic stability. It is the synergistic stability that enhances the structural and thermal stability of insulin, preserves its bioactivity during production, storage, and delivery of insulin formulations, and prolongs its halflife in human bodies. According to the results of quantum chemistry calculations, each Zn (II)-N (Im-insulin) bond energy can reach 73.610 kJ/mol for insulin hexamer and 79.907 kJ/mol for insulin tetramer. However, the results of Gibbs free energy changes still indicats that the coordination of zinc (II) ions is unfavorable for the formation of insulin hexamer, because the standard Gibbs free energy change of the coordinate reaction of zinc (II) ions associated with the formatting insulin hexamer is positive and increased.
Insulin ; chemistry ; metabolism ; Molecular Dynamics Simulation ; Protein Stability ; Zinc ; chemistry