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Comput Biol Chem. 2017 Dec;71:70-81. doi: 10.1016/j.compbiolchem.2017.08.013. Epub 2017 Sep 14.

Network pharmacology-based approach of novel traditional Chinese medicine formula for treatment of acute skin inflammation in silico.

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Department of Medical Research, China Medical University Hospital, Taichung 40447, Taiwan.
School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan.
Department of Medical Research, China Medical University Hospital, Taichung 40447, Taiwan; Department of Bioinformatics and Medical Engineering, Asia University, Taichung 41354, Taiwan; School of Pharmaceutical Sciences (Shenzhen), Sun Yat-sen University, Guangzhou 510275, China. Electronic address:


Matrix metalloproteinase-9 (MMP-9) appears to play an important role in acute skin inflammation. Subantimicrobial dose of tetracycline has been demonstrated to inhibit the activity of MMP-9 protein. However, long-term use tetracycline will induce side effect. The catalytic site of MMP-9 is located at zinc-binding amino acids, His401, His405 and His411. We attempted to search novel medicine formula as MMP-9 inhibitors from traditional Chinese medicine (TCM) database by using in silico studies. We utilized high-throughput virtual screening to find which natural compounds could bind to the zinc-binding site. The quantitative structure-activity relationship (QSAR) models, which constructed by scaffold of MMP-9 inhibitors and its activities, were employed to predict the bio-activity of the natural compounds for MMP-9. The results showed that Celacinnine, Lobelanidine and Celallocinnine were qualified to interact with zinc-binding site and displayed well predictive activity. We found that celallocinnine was the best TCM compound for zinc binging sites of MMP-9 because the stable interactions were observed under dynamic condition. In addition, Celacinnine and Lobelanidine could interact with MMP-9 related protein that identified by drug-target interaction network analysis. Thus, we suggested the herbs Hypericum patulum, Sedum acre, and Tripterygium wilfordii that containing Celallocinnine, Celacinnine and Lobelanidine might be a novel medicine formula to avoid the side effect of tetracycline and increase the efficacy of treatment.


Acne vulgaris; Matrix metalloproteinase-9 (MMP-9); Protein–protein interaction (PPI); Quantitative structure–activity relationship (QSAR); Traditional Chinese medicine (TCM)

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