Objective To elucidate potential activities of phthalides and terpenoids from Angelica sinensis by theoretical docking calculation. Methods Eleven components of phthalides and terpenoids were selected as ligand. The c...Objective To elucidate potential activities of phthalides and terpenoids from Angelica sinensis by theoretical docking calculation. Methods Eleven components of phthalides and terpenoids were selected as ligand. The crystalline structures of targets related to common diseases were used as the receptors for calculation. The calculations were conducted with Schr?dinger software package. The grading standard of selectivity was developed according to G-score between ligands and receptors. Results Selective targets of phthalides and terpenoids were related to nevous system diseases, cancer, pain, diabetes, cardiovascular disease, liver cirrhosis, nephrotic syndrome, inflammatory diseases, rheumatoid arthritis, dermatosis, leukemia, microbial inflections, immune diseases, and hypercholesterolemia. In addition to the medical treatments reported in the literature, our research also indicated that these two classes of compounds may be used for tumor, diabetes, rheumatoid arthritis, dermatosis, leukemia, liver cirrhosis, and nephrotic syndrome. According to our research, the effects of phthalides and terpenoids may be not so strong. 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.展开更多
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 calculat...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 Schrdinger 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.展开更多
基金Supported by the Ministry of Science and Technology of the P.R.China (No. 2007BAI41B01)
文摘Objective To elucidate potential activities of phthalides and terpenoids from Angelica sinensis by theoretical docking calculation. Methods Eleven components of phthalides and terpenoids were selected as ligand. The crystalline structures of targets related to common diseases were used as the receptors for calculation. The calculations were conducted with Schr?dinger software package. The grading standard of selectivity was developed according to G-score between ligands and receptors. Results Selective targets of phthalides and terpenoids were related to nevous system diseases, cancer, pain, diabetes, cardiovascular disease, liver cirrhosis, nephrotic syndrome, inflammatory diseases, rheumatoid arthritis, dermatosis, leukemia, microbial inflections, immune diseases, and hypercholesterolemia. In addition to the medical treatments reported in the literature, our research also indicated that these two classes of compounds may be used for tumor, diabetes, rheumatoid arthritis, dermatosis, leukemia, liver cirrhosis, and nephrotic syndrome. According to our research, the effects of phthalides and terpenoids may be not so strong. 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.
基金Ministry of Science and Technology of the PR China (No:2007BAI41B01)Tianjin Municipal Science and Technology Commission (No:07TCZDJC05300)
文摘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 Schrdinger 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.
