抗病毒药物的研究重点
重点在于现有抗病毒药物的再利用研究。
| 冠状病毒资源 | 艾滋病毒资源 | 流感病毒 | hepatitis B | hepatitis C | EBV | HPV | HTLV-1 | 病毒数据库 |
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| 冠状病毒相关论文 | 系统发育动力学 | 抗病毒药物设计 | 计算机辅助疫苗设计 |
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1. End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design . CHEMICAL REVIEWS，2019
2. The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities. EXPERT OPINION ON DRUG DISCOVERY. MAY 2015
3. Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models. Current Computer-Aided Drug Design, 2006, 2, 95-103
4. Develop and Test a Solvent Accessible Surface Area-Based Model in Conformational Entropy Calculations .J Chem Inf Model. 2012 May 25; 52(5): 1199–1212
5. An overview of the Amber biomolecular simulation package. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. MAR-APR 2013： DOI: 10.1002/wcms.1121
6.The Amber biomolecular simulation programs. JOURNAL OF COMPUTATIONAL CHEMISTRY. 2005.12
7. Identification of potential inhibitors of three key enzymes of SARS-CoV2 using computational approach. COMPUTERS IN BIOLOGY AND MEDICINE. 2020.7 重复
8. Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) Through Computational Drug Repurposing Study. Journal of Chemical Information and Modeling. 2020.4
9. Large-scale comparison of machine learning methods for drug target prediction on ChEMBL. Chemical Science.2018
10. LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery. J. Chem. Inf. Model. 2011, 51, 10, 2778–2786
11. Recent discovery and development of inhibitors targeting coronaviruses DRUG DISCOVERY TODAY. 2020.4
12.A rational roadmap for SARS-CoV-2/COVID-19 pharmacotherapeutic research and development . BRITISH JOURNAL OF PHARMACOLOGY .2020.7
13. Potential therapeutic targets and promising drugs for combating SARS-CoV-2. BRITISH JOURNAL OF PHARMACOLOGY. 2020.6
14. Drug targets for COVID-19 therapeutics: Ongoing global efforts. JOURNAL OF BIOSCIENCES 2020.6
15 SARS-CoV-2 RNA Dependent RNA polymerase (RdRp)–A drug repurposing study. 2020.7
2019年12月在中国爆发
SARS-CoV-2导致大流行。疫苗和特定抗病毒药物的缺乏引发了全球性的健康灾难。为了持续控制和保护，开发潜在的抗病毒药物是目标方法之一。虽然总
是鼓励设计和开发一组新药物分子。但是，在当前的紧急情况下，药物再利用研究是最有效，最快捷的选择之一。最近已经通过X射线晶体学破译了SARS-
CoV-2（严重急性呼吸系统综合症冠状病毒2）RNA依赖性RNA聚合酶（RdRp）的晶体结构。
核心RNA依赖性RNA聚合酶的单链依赖于病毒编码的辅助因子nsp7和nsp8的两个单元，以发挥其最佳功能。这项研究探索了FDA批准的7922个分
子的数据库，并针对核心聚合酶和辅因子进行了筛选。在这里，我们报告了一组FDA批准的药物，这些药物显示出与活性部位关键氨基酸残基的实质性相互作用。
有趣的是，某些鉴定出的药物（降压素，Lypressin，Examorelin，Polymyxin
B1）在两种形式的RdRp的结合口袋中都具有很强的结合力。此外，我们还发现了复杂形式的强候选者，其中包括纳科霉素，西斯替辛，西沙曲库铵（以及其
他）。这些药物在寻求治疗选择时有可能被考虑。
16. Should We Try SARS-CoV-2 Helicase Inhibitors for COVID-19 Therapy? ！！
通过了解病毒复制周期和致病性，可以发现用于治疗新冠状病毒（SARS-CoV-2）或重新利用已经用于其他病毒感染的新药的发现。 本文强调了靶向非结构蛋白之一解旋酶（nsp13）优于其他SARS-CoV-2蛋白的优势。 强调在类似冠状病毒（SARS-CoV和MERS）和已知抑制剂中靶向Nsp13的经验，这篇文章呼吁研究将解旋酶抑制剂作为潜在的COVID-19治疗方法。
17. Origin and Evolution of RNA-Dependent RNA Polymerase. Front Genet. 2017; 8: 125.
18. Emerging coronaviruses: Genome structure, replication, and pathogenesis. JOURNAL OF MEDICAL VIROLOGY. 2020.2: DOI: 10.1002/jmv.25681
19. State-of-the-art tools unveil potent drug targets amongst clinically approved drugs to inhibit helicase in SARS-CoV-2. ARCHIVES OF MEDICAL SCIENCE. 2020.4:
20. SARS-CoV ORF1b-encoded nonstructural proteins 12-16: Replicative enzymes as antiviral targets. ANTIVIRAL RESEARCH. 2014.1
21. Nature|中国攻关联盟解析新冠“要害”，筛选出多种病毒抑制小分子
22. Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors.Nature.：582, pages289–293(2020)
23. Comprehensive in silico Study of GLUT10: Prediction of Possible Substrate Binding Sites and Interacting Molecules. CURRENT PHARMACEUTICAL BIOTECHNOLOGY.2020