QSAR and Molecular Modeling Studiesof Factor Xa and Thrombin Inhibitors

Hadjipavlou‐Litina, Dimitra

doi:10.1007/7081_017

Cited by 1 publication

(2 citation statements)

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“…Interestingly, the clustering analyses showed that the binding sites of TNs were almost the same ( Figure S4 ). By comparing the bonded residues with the literature 36 37 , this site was determined as the active pocket of thrombin for catalysing substrate hydrolysis. Therefore, it was rational to assume that TN inhibited thrombin by binding to the active site and disturbing its function.…”

Section: Resultsmentioning

confidence: 99%

“…The result suggested that PPD had a competitive advantage in preferentially binding to thrombin, which might be a premise and foundation of PPD antagonizing TN-induced thrombin inhibition. According to the reported crystal structure of thrombin, there are three principal binding pockets at the active site of thrombin, namely, the specificity (S) pocket, the proximal (P) pocket and the distal (D) pocket 36 37 38 39 . The bonded residues around PPD ( Fig.…”

Section: Resultsmentioning

confidence: 99%

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A chemical family-based strategy for uncovering hidden bioactive molecules and multicomponent interactions in herbal medicines

Song

Hao

et al. 2016

Sci Rep

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Two concepts involving natural products were proposed and demonstrated in this paper. (1) Natural product libraries (e.g. herbal extract) are not perfect for bioactivity screening because of the vast complexity of compound compositions, and thus a library reconstruction procedure is necessary before screening. (2) The traditional mode of “screening single compound” could be improved to “screening single compound, drug combination and multicomponent interaction” due to the fact that herbal medicines work by integrative effects of multi-components rather than single effective constituents. Based on the two concepts, we established a novel strategy aiming to make screening easier and deeper. Using thrombin as the model enzyme, we firstly uncovered the minor lead compounds, potential drug combinations and multicomponent interactions in an herbal medicine of Dan-Qi pair, showing a significant advantage over previous methods. This strategy was expected to be a new and promising mode for investigation of herbal medicines.

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Section: Resultsmentioning

confidence: 99%