In silico Exploration of Inhibition Mechanism of Lianhua Qingwen Formula (LQF) Interaction on SARS-CoV-2 Mpro
文献类型：期刊论文
| 作者 | Xue, Xiaolong3,4; Wang, Xin3,4; Ye, Chenghao3,4; Gao, Meina1,2; Li, Peng3,4; Yu, Kunqian1 ; Chen, Guanghui3,4
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| 刊名 | CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
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| 出版日期 | 2024-09-16 |
| 页码 | 13 |
| 关键词 | SARS-CoV-2 Mpro inhibitor Lianhua Qingwen Formula (LQF) Virtual screening S1 ' subsite SARS-CoV Mpro inhibitor |
| ISSN号 | 1005-9040 |
| DOI | 10.1007/s40242-024-4150-1 |
| 通讯作者 | Chen, Guanghui(ghchen@stu.edu.cn) |
| 英文摘要 | It is well known that the severe epidemic respiratory disease COVID-19 was caused by the novel coronavirus SARS-CoV-2. Lianhua Qingwen Formula (LQF), as a traditional Chinese medicine (TCM) formula, exerts anti-coronavirus activity by suppressing viral replication and activating anti-inflammatory effects. In this work, the unknown molecular inhibition mechanism of LQF ingredients on the main protease (Mpro) of SARS-CoV-2 was investigated. From the screening of pharmacophore model, docking, molecular dynamics (MD) simulations and molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) calculations, it is found that Isoliquiritin apioside, Liquiritin apioside, Forsythoside E, Rutin, and Isoliquiritin possess much larger binding free energies than reference X77. These five hit molecules are characterized by multi-hydroxyl groups, which facilitate the formation of hydrogen bonds with polar amino acid residues at S1' subsite and rationalize their primary binding to Mpro with electrostatic rather than usual van der Waals (vdW) interaction. In addition, the Isoliquiritin apioside, Liquiritin apioside, and Rutin were also identified as potential inhibitors on SARS-CoV Mpro, possessing much larger binding free energies with large electrostatic interaction than that of reference ENB. The present study can not only enrich the scaffolds of Mpro of SARS-CoV family inhibitors, but also provide an idea for the new drug development. |
| WOS关键词 | MAIN PROTEASE ; DRUG DESIGN ; DOCKING ; COVID-19 ; OPTIMIZATION ; SIMULATIONS ; PREDICTION ; DISCOVERY ; MODEL ; SARS |
| 资助项目 | National Key R & D Program of China[2023YFC2604404] ; Science and Technology Plan Project of Shantou City, China[2020-7] ; The 2020 Li Ka Shing Foundation Cross-Disciplinary Research Grant[2020LKSFG07B] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:001313660500002 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/313335]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Chen, Guanghui |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China 2.Nanjing Univ Chinese Med, Sch Chinese Mat Media, Nanjing 210029, Peoples R China 3.Shantou Univ, Key Lab Preparat & Applicat Ordered Struct Mat Gua, Shantou 515063, Peoples R China 4.Shantou Univ, Dept Chem, Shantou 515063, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xue, Xiaolong,Wang, Xin,Ye, Chenghao,et al. In silico Exploration of Inhibition Mechanism of Lianhua Qingwen Formula (LQF) Interaction on SARS-CoV-2 Mpro[J]. CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,2024:13. |
| APA | Xue, Xiaolong.,Wang, Xin.,Ye, Chenghao.,Gao, Meina.,Li, Peng.,...&Chen, Guanghui.(2024).In silico Exploration of Inhibition Mechanism of Lianhua Qingwen Formula (LQF) Interaction on SARS-CoV-2 Mpro.CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,13. |
| MLA | Xue, Xiaolong,et al."In silico Exploration of Inhibition Mechanism of Lianhua Qingwen Formula (LQF) Interaction on SARS-CoV-2 Mpro".CHEMICAL RESEARCH IN CHINESE UNIVERSITIES (2024):13. |
入库方式： OAI收割
来源：上海药物研究所
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