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| Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures | |
| Kumar, Durgesh1; Singh, Prashant1; Chandra, Ramesh1; Kumari, Kamlesh1; Jayaraj, Abhilash2; Kumar, Vinod3; Kumar, Ramappa Venkatesh4; Dass, Sujata K.5 | |
| 2020-05 | |
| 发表期刊 | JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
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| ISSN | 0739-1102 |
| EISSN | 1538-0254 |
| 摘要 | The current outbreak of a novel coronavirus, named as SARS-CoV-2 causing COVID-19 occurred in 2019, is in dire need of finding potential therapeutic agents. Recently, ongoing viral epidemic due to coronavirus (SARS-CoV-2) primarily affected mainland China that now threatened to spread to populations in most countries of the world. In spite of this, there is currently no antiviral drug/ vaccine available against coronavirus infection, COVID-19. In the present study, computer-aided drug design-based screening to find out promising inhibitors against the coronavirus (SARS-CoV-2) leads to infection, COVID-19. The lead therapeutic molecule was investigated through docking and molecular dynamics simulations. In this, binding affinity of noscapines(23B)-protease of SARS-CoV-2 complex was evaluated through MD simulations at different temperatures. Our research group has established that noscapine is a chemotherapeutic agent for the treatment of drug resistant cancers; however, noscapine was also being used as anti-malarial, anti-stroke and cough-suppressant. This study suggests for the first time that noscapine exerts its antiviral effects by inhibiting viral protein synthesis. |
| 关键词 | Protease of SARS-CoV-2 COVID-19 molecular docking MD simulations noscapine screening |
| DOI | 10.1080/07391102.2020.1752310 |
| WOS关键词 | DOCKING ; AMBER |
| WOS研究方向 | Biochemistry & Molecular Biology ; Biophysics |
| WOS类目 | Biochemistry & Molecular Biology ; Biophysics |
| 出版者 | TAYLOR & FRANCIS INC |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 专题 | 新冠肺炎 循证社会科学证据集成 |
| 作者单位 | 1.Univ Delhi; 2.Indian Inst Technol; 3.Jawaharlal Nehru Univ; 4.Babasaheb Bhimrao Ambedkar Univ; 5.BLK Super Special Hosp |
| 推荐引用方式 GB/T 7714 | Kumar, Durgesh,Singh, Prashant,Chandra, Ramesh,et al. Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures[J]. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS,2020. |
| APA | Kumar, Durgesh.,Singh, Prashant.,Chandra, Ramesh.,Kumari, Kamlesh.,Jayaraj, Abhilash.,...&Dass, Sujata K..(2020).Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures.JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. |
| MLA | Kumar, Durgesh,et al."Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures".JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2020). |
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