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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.

Author information

1
Department of Medical Research, China Medical University Hospital, Taichung 40447, Taiwan.
2
School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan.
3
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: chenyuchian@mail.sysu.edu.cn.

Abstract

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.

KEYWORDS:

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

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