Virtual Evaluation on the Activities of Phthalides and Terpenoids from Angelica sinensis / 中草药·英文版

ABSTRACT

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.