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The Study of Computer Virtual Screen for Effective Materials in Huanglian-detoxictiing-decoction

Author: LongWei
Tutor: LiuPeiXun；ZhouZeWei；XuWenQing
School: Peking Union Medical College , China
Course: Medicinal Chemistry
Keywords: Huanglianjiedu Decoction Sepsis CADD Virtual Screening Multi-target therapy
CLC: R285
Type: Master's thesis
Year: 2008
Downloads: 417
Quote: 2
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Abstract


Huanglianjiedu Decoction removing heat and toxic treatment of sepsis is the most commonly used and effective Chinese herbal compound , berberine, baicalin , Treats , gardenia . The modern pharmacology studies have shown that is closely related to the the Huanglian sepsis therapeutic efficacy and its anti-inflammatory effects . The chemical composition of traditional Chinese medicine and its compound tend to have weak efficacy , multi- targeting features the one hand , this multi- targeting performance in multi-component multi-target , on the other hand , there may be individual molecules targeting It is because of this multi- targeted \How to use modern language to explain the principles and features of this holistic treatment of traditional Chinese medicine compound so far is one of the difficulties in the field of pharmaceutical research . This thesis is constructed Huanglianjiedu Decoction chemical composition of molecular database through the integrated use of computer - aided drug design ( CADD ) technology in molecular docking , pharmacophore screening and 3D-QSAR methods such as the research object , the anti-inflammatory effects of Huanglian select has inflammation of the clear targets COX-2, IKK-2, PDE-4, which are targets for screening Huanglianjiedu Decoction chemical composition of molecular libraries virtual screening , and on this basis, a comprehensive analysis . Coptis Decoction not only found that the presence of a multi- component multi- target effects , wherein several single molecule itself has oriented multi-target effects , i.e. a molecule can simultaneously two or more of the target effect , from another angle that Chinese herbal compound the material basis of the multi-target therapeutic effect . Inflammatory Pharmacodynamic Material of Huanglianjiedu Decoction , the papers , not only for traditional Chinese medicine treatment of sepsis provide a scientific basis , also made ??pharmacodynamic explain the mechanism of compound multi-target therapeutic effect , and further compound active ingredient group the research laid the foundation .

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CLC: > Medicine, health > Chinese Medicine > Of Pharmacy > Pharmacology
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