In silico comparative molecular docking analysis and analysis of the anti‑inflammatory mechanisms of action of tanshinone from Salvia miltiorrhiza

Ruan,Zhengshang; Niu,Lei; Han,Li; Ren,Rongrong; Xu,Zhenyu; Dong,Wenwen; Jiang,Lai

doi:10.3892/etm.2019.7679

In silico comparative molecular docking analysis and analysis of the anti‑inflammatory mechanisms of action of tanshinone from Salvia miltiorrhiza

Authors:
- Zhengshang Ruan
- Lei Niu
- Li Han
- Rongrong Ren
- Zhenyu Xu
- Wenwen Dong
- Lai Jiang
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Affiliations: Department of Anesthesiology and Surgical Intensive Care Unit, Xinhua Hospital, Shanghai Jiaotong University School of Medicine, Shanghai 200092, P.R. China, Department of Emergency, Xinhua Hospital, Shanghai Jiaotong University School of Medicine, Shanghai 200092, P.R. China , Department of Geriatrics, Xinhua Hospital, Shanghai Jiaotong University School of Medicine, Shanghai 200092, P.R. China , Department of Emergency, Shanghai Seventh People's Hospital, Shanghai 200437, P.R. China
Published online on: June 18, 2019 https://doi.org/10.3892/etm.2019.7679
Pages: 1131-1140
Copyright: © Ruan et al. This is an open access article distributed under the terms of Creative Commons Attribution License.

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Abstract

Tanshinones are a class of abietane diterpene compounds extracted from Salvia miltiorrhiza, and have been used for medical purposes in traditional Chinese medicinal practices. This herb has been used in the treatment of chronic obstructive pulmonary disease (COPD), breast cancer and inflammatory disorders. This study examined the anti‑inflammatory properties of tanshinones. In addition, lipid‑soluble compounds which were specific to Tanshinone class were also highlighted, out of which two compounds, dihydrotanshinone I and cryptotanshinone were selected with the aim of creating a new research perspective in order to further elucidate the mechanisms of the pathogenesis of inflammatory diseases. Moreover, interaction analyses were carried out successfully to determine the interactions formed between both dihdrotanshinone I and cryptotanshinone, and target proteins. The bioactivity properties and various other pharmacokinetic and pharmacodynamic analyses discerned that crytptotanshinone was more effective dihydrotanshinone and more ‘drug‑like’ than its counterpart. It was found to have a better solubility and permeability, and thus has potential for use as an anti‑inflammatory agent.

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