摘要
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.
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.
作者
PEI Yuan1,2, TAN Chu-bing1, XU Wei-ren1, LIU Peng1, LIU Bing-ni1, LIU Wei1, CHEN Cheng-lung3, TANG Li-da1 1. Tianjin Key Laboratory of Molecular Design and Drug Discovery, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China 2. Basic Medical College, Tianjin Medical University, Tianjin 300070, China 3. Department of Chemistry, National Sun Yat-sen University, Kaohsiung 80424, China
基金
Supported by the Ministry of Science and Technology of the P.R.China (No. 2007BAI41B01)
