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| Molecular dynamics simulation of conformations of tetrandrine |
| Hits 1648 Download times 1593 Received:August 10, 2003 |
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| DOI
10.11656/j.issn.1672-1519.2003.05.36 |
| Key Words
tetrandrine;reasonable conformations;molecular dynamics |
| Author Name | Affiliation | | XU Wei-ren | Tianjin Academy of pharmaceutical Research, Tianjin 300193, China | | LIU Cheng_bu | 山东大学化学与化工学院, 济南, 250100 | | WANG Jian_wu | 山东大学化学与化工学院, 济南, 250100 |
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| Abstract
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| [Objective] To find the reasonable cubic conformations of tetrandrine.[Methods] The molecular dynamics calculations were performed with one molecule in NVT system at fixed temperature(500 K) during 50 ps. The simulation step was 0.5 fs and samples were taken every 10 steps.[Results] The distribution of distance of C13-C26、 C42-C44、 C2-C9 and O39-O45 was recorded. The results suggest that there be a triangle cycle in molecule. The methoxyl groups exist in the outside of molecule and rotate freely relatively.The side of C42 and O38 in molecule move within a larger range compared with that of C44 and O38. The tetrahydroisoquiolines can exchange between boat and chair conformations by themselves. The part with N9 changes more greatly than another part with N18.[Conclusion] Eight conformations were found according to the potential level of within 5 kcal/mol relative to the conformation with lowest energy. |
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