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virtual evaluation on the Activities of Phthalides and Terpenoids from Angelica sinensis

Chinese Herbal Medicines 2010年第3期2卷 236-241,243页

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 Tianjin Key Laboratory of Molecular Design and Drug Discovery Tianjin Institute of Pharmaceutical ResearchTianjin 300193China Basic Medical College Tianjin Medical UniversityTianjin 300070China Tianjin Key Laboratory of Molecular Design and Drug Discovery Tianjin Institute of Pharmaceutical ResearchTianjin 300193China Department of Chemistry National Sun Yat-sen UniversityKaohsiung 80424China

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.

关键词： Angelica sinensis phthalides terpenoids virtual evaluation

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virtual evaluation on Activities of Flavonoids from Scutellaria baicalensis

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Chinese Herbal Medicines 2010年第2期2卷 136-140页

作者： SHANG Qian1,2,LIU Wei2,XU Wei-ren2,LIU Peng2,HAN Ying-mei2,CHEN Cheng-lung3,TANG Li-da2 1.Basic Medical College,Tianjin Medical University,Tianjin 300070,China 2.Tianjin Key Laboratory of Molecular Design and Drug Discovery,Tianjin Institute of Pharmaceutical Research,Tianjin 300193,China 3.Department of Chemistry,National Sun Yat-sen University,Kaohsiung 80424,China SHANG Qian(Basic Medical College Tianjin Medical UniversityTianjin 300070China Tianjin Key Laboratory of Molecular Design and Drug Discovery Tianjin Institute of Pharmaceutical ResearchTianjin 300193China) LIU Wei XU Wei-renLIU PengHAN Ying-meiTANG Li-da(Tianjin Key Laboratory of Molecular Design and Drug DiscoveryTianjin Institute of Pharmaceutical ResearchTianjin 300193China) CHEN Cheng-lung(Department of Cbemistry National Sun Yat-sen UniversityKaohsiung 80424China)

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 *** In total,eight flavonoids(aglycones and their glicosides) from *** were selected as *** crystalline structures of targets related to common diseases were used as the receptors for *** calculations were conducted with Schrdinger software *** grading standard of selectivity was developed according to G-score between ligands and *** Twenty-six pharmacologic actions have been *** all effects in literature,nine of them can be deduced from the docking calculation of *** glycosides with grade ++,25 reported effects can be estimated by ***,the target selectivity of aglycones and their glycosides are different form the virtual *** virtual evaluation results of glycosides were closer to the reported *** Our proposed virtual evaluation method seems an effective way to investigate the complicated system of traditional Chinese herbal *** suggests that aglycones may be effective as the form of glucoside in vivo,and metabolism is a very important factor for virtual evaluation.

关键词： aglycone flavonoid glycoside Scutellaria baicalensis Georgi virtual evaluation

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