title: Multiscale Modeling of Drug-induced Effects of ReDuNing Injection on Human Disease: From Drug Molecules to Clinical Symptoms of Disease.
abstract: ReDuNing injection (RDN) is a patented traditional Chinese medicine, and the components of it were proven to have antiviral and important anti-inflammatory activities. Several reports showed that RDN had potential effects in the treatment of influenza and pneumonia. Though there were several experimental reports about RDN, the experimental results were not enough and complete due to that it was difficult to predict and verify the effect of RDN for a large number of human diseases. Here we employed multiscale model by integrating molecular docking, network pharmacology and the clinical symptoms information of diseases and explored the interaction mechanism of RDN on human diseases. Meanwhile, we analyzed the relation among the drug molecules, target proteins, biological pathways, human diseases and the clinical symptoms about it. Then we predicted potential active ingredients of RDN, the potential target proteins, the key pathways and related diseases. These attempts may offer several new insights to understand the pharmacological properties of RDN and provide benefit for its new clinical applications and research.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Lab of Rare Earth Material Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, China.
authors.forename: Fang
authors.initials: F
authors.lastname: Luo
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Lab of Rare Earth Material Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, China.
authors.forename: Jiangyong
authors.initials: J
authors.lastname: Gu
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, Jiangsu Province, P. R. China.
authors.forename: Xinzhuang
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Lab of Rare Earth Material Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, China.
authors.forename: Lirong
authors.initials: L
authors.lastname: Chen
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, Jiangsu Province, P. R. China.
authors.forename: Liang
authors.initials: L
authors.lastname: Cao
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, Jiangsu Province, P. R. China.
authors.forename: Na
authors.initials: N
authors.lastname: Li
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, Jiangsu Province, P. R. China.
authors.forename: Zhenzhong
authors.initials: Z
authors.lastname: Wang
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, Jiangsu Province, P. R. China.
authors.forename: Wei
authors.initials: W
authors.lastname: Xiao
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Lab of Rare Earth Material Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, China.
authors.forename: Xiaojie
authors.initials: X
authors.lastname: Xu
mesh_terms: D000893:Anti-Inflammatory Agents / Q000008:administration & dosage / Q000627:therapeutic use*; D000998:Antiviral Agents / Q000008:administration & dosage / Q000627:therapeutic use*; D004365:Drugs, Chinese Herbal / Q000008:administration & dosage / Q000627:therapeutic use*; D006801:Humans; D007251:Influenza, Human / Q000188:drug therapy; D008516:Medicine, Chinese Traditional; D062105:Molecular Docking Simulation; D011014:Pneumonia / Q000188:drug therapy; D014397:Tuberculosis, Pulmonary / Q000188:drug therapy
chemical_list: D000893:Anti-Inflammatory Agents; D000998:Antiviral Agents; D004365:Drugs, Chinese Herbal; C000596355:reduning