ICCAS OpenIR
Comparative molecular field analysis of non-peptidic inhibitors of thrombin
Han, XF; Liu, Y; Gao, Y; Lai, LH
2003-07-01
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume61Issue:7Pages:1136-1139
AbstractThrombin is a trypsin-like serine proteinase that plays a crucial role in the processes of thrombosis and haemostasis. The three-dimensional quantitative structure activity relationship for a series of reported arylsulfonate based non-peptidic thrombin inhibitor. by comparative molecular field analysis have been studied. One representative compound of the series was docked onto thrombin (PDB code: 1UVT) by using Autodock program to determine the most likely binding conformation to thrombin. The strategy of all-orientation search (AOS) and all-placement search (APS) were used in the CoMFA study to give a final model with q(2) = 0.681, r(2) = 0.956 S = 0.158, and F-4,F-16 85.985. The analysis of the CoMFA coefficients map gives insights to the design of better thrombin inhibitors.
KeywordComparative Molecular Field Analysis (Comfa) Thrombin Non-peptidic Inhibitor 3d-qsar
Indexed BySCI
Language英语
WOS IDWOS:000184988400030
PublisherSCIENCE CHINA PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/80968
Collection中国科学院化学研究所
Corresponding AuthorLai, LH
Affiliation1.Peking Univ, Coll Chem & Mol Engn, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100871, Peoples R China
2.Peking Univ, Ctr Theoret Biol, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Han, XF,Liu, Y,Gao, Y,et al. Comparative molecular field analysis of non-peptidic inhibitors of thrombin[J]. ACTA CHIMICA SINICA,2003,61(7):1136-1139.
APA Han, XF,Liu, Y,Gao, Y,&Lai, LH.(2003).Comparative molecular field analysis of non-peptidic inhibitors of thrombin.ACTA CHIMICA SINICA,61(7),1136-1139.
MLA Han, XF,et al."Comparative molecular field analysis of non-peptidic inhibitors of thrombin".ACTA CHIMICA SINICA 61.7(2003):1136-1139.
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