• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

发现具有抗2019冠状病毒病活性的天然分子的生物信息学研究。

Bioinformatic study to discover natural molecules with activity against COVID-19.

作者信息

Singh Sweta, Florez Hector

机构信息

Savitribai Phule Pune University, Pune, India.

Universidad Distrital Francisco Jose de Caldas, Bogota, Colombia.

出版信息

F1000Res. 2020 Oct 6;9:1203. doi: 10.12688/f1000research.26731.1. eCollection 2020.

DOI:10.12688/f1000research.26731.1
PMID:33145015
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7590895/
Abstract

In 2020, the world has struggled to deal with coronavirus disease 2019 (COVID-19), which started in 2019 in China and has spread throughout the globe, affecting at least 31,175,835 humans globally and claiming 962,634 lives reported till 22nd September, 2020 by the World Health Organization. The main causative agent for this disease is known as severe acute respiratory syndrome coronavirus 2 (SARS-COV-2). So far, there is no cure or proven therapeutics available till date. Therefore, we undertook this study to find the most probable drug candidate through a bioinformatics study. Thus, we virtually screened the Zinc natural database using HTVS tool through molecular docking studies to analyze molecules recommended for the treatment of COVID-19. Ramipril benzyl ester, propafenone dimer and Lariciresinol are three important drugs found from the present study due to their medicinal application which could be helpful in treating the disease. Stylopine, quillaic acid, cinobufagin, vitisinol C, segetalin A, scopolamine, 3-oxo glycyrrhetinic acid, conchinone B, lactimidomycin and cardinalins 4 are the other lead molecules that could be used as therapeutics against COVID-19 disease. The studied molecules could act as an effective inhibitory drug against COVID-19.

摘要

2020年，全世界都在努力应对2019冠状病毒病（COVID-19），该病于2019年在中国出现并已蔓延至全球，截至2020年9月22日，全球至少有31175835人感染，962634人死亡。世界卫生组织报告称，这种疾病的主要病原体是严重急性呼吸综合征冠状病毒2（SARS-COV-2）。到目前为止，尚无治愈方法或经证实的治疗方法。因此，我们开展了这项研究，通过生物信息学研究找到最有可能的候选药物。因此，我们通过分子对接研究，使用HTVS工具对锌天然数据库进行了虚拟筛选，以分析推荐用于治疗COVID-19的分子。雷米普利苄酯、普罗帕酮二聚体和落叶松脂醇是本研究中发现的三种重要药物，因其药用价值可能有助于治疗该疾病。番荔枝碱、奎来酸、华蟾酥毒基、葡萄素C、黑麦草内酯A、东莨菪碱、3-氧代甘草次酸、贝壳杉烯二酮B、乳酰咪唑霉素和红衣主教苷4是其他可能用作抗COVID-19疾病治疗药物的先导分子。所研究的分子可作为一种有效的抗COVID-19抑制药物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/3b2e15d0f8fd/f1000research-9-29515-g0017.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/0611bf7af19d/f1000research-9-29515-g0000.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/fb2f5eae32ef/f1000research-9-29515-g0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/d628c005b908/f1000research-9-29515-g0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/ca182946c4fd/f1000research-9-29515-g0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/bd14ae9bbca9/f1000research-9-29515-g0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/f7e913b9bc79/f1000research-9-29515-g0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/5804b2efb901/f1000research-9-29515-g0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/1bc8eee1132b/f1000research-9-29515-g0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/903a30fe0ab2/f1000research-9-29515-g0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/c16c21c56bc6/f1000research-9-29515-g0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/02e659152717/f1000research-9-29515-g0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/afc02831200f/f1000research-9-29515-g0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/8a40498d5335/f1000research-9-29515-g0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/c8dcbc349ff6/f1000research-9-29515-g0013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/b548c09a4394/f1000research-9-29515-g0014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/77db9221e219/f1000research-9-29515-g0015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/7e27e04f2f9e/f1000research-9-29515-g0016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/3b2e15d0f8fd/f1000research-9-29515-g0017.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/0611bf7af19d/f1000research-9-29515-g0000.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/fb2f5eae32ef/f1000research-9-29515-g0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/d628c005b908/f1000research-9-29515-g0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/ca182946c4fd/f1000research-9-29515-g0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/bd14ae9bbca9/f1000research-9-29515-g0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/f7e913b9bc79/f1000research-9-29515-g0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/5804b2efb901/f1000research-9-29515-g0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/1bc8eee1132b/f1000research-9-29515-g0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/903a30fe0ab2/f1000research-9-29515-g0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/c16c21c56bc6/f1000research-9-29515-g0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/02e659152717/f1000research-9-29515-g0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/afc02831200f/f1000research-9-29515-g0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/8a40498d5335/f1000research-9-29515-g0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/c8dcbc349ff6/f1000research-9-29515-g0013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/b548c09a4394/f1000research-9-29515-g0014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/77db9221e219/f1000research-9-29515-g0015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/7e27e04f2f9e/f1000research-9-29515-g0016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b557/7590895/3b2e15d0f8fd/f1000research-9-29515-g0017.jpg

相似文献

1
Bioinformatic study to discover natural molecules with activity against COVID-19.发现具有抗2019冠状病毒病活性的天然分子的生物信息学研究。
F1000Res. 2020 Oct 6;9:1203. doi: 10.12688/f1000research.26731.1. eCollection 2020.
2
Coronavirus disease 2019 drug discovery through molecular docking.通过分子对接进行2019冠状病毒病药物发现
F1000Res. 2020 Jun 3;9:502. doi: 10.12688/f1000research.24218.1. eCollection 2020.
3
Ligand and Structure-based Virtual Screening of Lamiaceae Diterpenes with Potential Activity against a Novel Coronavirus (2019-nCoV).基于配体和结构的唇形科二萜虚拟筛选具有抗新型冠状病毒（2019-nCoV）活性的潜在作用。
Curr Top Med Chem. 2020;20(24):2126-2145. doi: 10.2174/1568026620666200716114546.
4
How to Discover Antiviral Drugs Quickly.如何快速发现抗病毒药物。
N Engl J Med. 2020 Jun 4;382(23):2261-2264. doi: 10.1056/NEJMcibr2007042. Epub 2020 May 20.
5
Development of a Fluorescence-Based, High-Throughput SARS-CoV-2 3CL Reporter Assay.基于荧光的高通量 SARS-CoV-2 3CL 报告酶测定法的建立。
J Virol. 2020 Oct 27;94(22). doi: 10.1128/JVI.01265-20.
6
In Silico Evaluation of the Effectivity of Approved Protease Inhibitors against the Main Protease of the Novel SARS-CoV-2 Virus.新型 SARS-CoV-2 病毒主要蛋白酶的批准蛋白酶抑制剂的有效性的计算机评估。
Molecules. 2020 May 29;25(11):2529. doi: 10.3390/molecules25112529.
7
Optimization Rules for SARS-CoV-2 M Antivirals: Ensemble Docking and Exploration of the Coronavirus Protease Active Site.SARS-CoV-2 M 抗病毒药物的优化规则：冠状病毒蛋白酶活性位点的整体对接和探索。
Viruses. 2020 Aug 26;12(9):942. doi: 10.3390/v12090942.
8
A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0.通过在 Pocket 2.0 中实施的口袋和对接搜索相结合，对 SARS-CoV-2 治疗相关蛋白中的可成药性腔进行全面映射。
Int J Mol Sci. 2020 Jul 21;21(14):5152. doi: 10.3390/ijms21145152.
9
In Silico Identification of Potential Natural Product Inhibitors of Human Proteases Key to SARS-CoV-2 Infection.计算机筛选鉴定抗 SARS-CoV-2 感染人类蛋白酶的潜在天然产物抑制剂。
Molecules. 2020 Aug 22;25(17):3822. doi: 10.3390/molecules25173822.
10
Structural Biology Aids the Research of New Anti-COVID-19 Drugs.结构生物学助力新型抗新冠病毒药物的研究。
Curr Org Synth. 2020;17(3):162-163. doi: 10.2174/157017941703200610221527.

引用本文的文献

1
Study of Potential Blocking Peptides Targeting the SARS-CoV-2 RBD/hACE2 Interaction.靶向严重急性呼吸综合征冠状病毒2受体结合域/人血管紧张素转换酶2相互作用的潜在阻断肽的研究
Pharmaceuticals (Basel). 2024 Sep 20;17(9):1240. doi: 10.3390/ph17091240.
2
Transformation of Terpenoids and Steroids Using Actinomycetes of the Genus .利用.属放线菌转化萜类和甾体
Molecules. 2024 Jul 18;29(14):3378. doi: 10.3390/molecules29143378.
3
IEGM 1360, an Effective Biocatalyst of C3 Oxidative Transformation of Oleanane Triterpenoids.IEGM 1360，一种有效的齐墩果烷三萜类化合物C3氧化转化生物催化剂。

本文引用的文献

1
Online dashboard and data analysis approach for assessing COVID-19 case and death data.用于评估新冠肺炎病例和死亡数据的在线仪表板及数据分析方法。
F1000Res. 2020 Jun 8;9:570. doi: 10.12688/f1000research.24164.1. eCollection 2020.
2
Coronavirus disease 2019 drug discovery through molecular docking.通过分子对接进行2019冠状病毒病药物发现
F1000Res. 2020 Jun 3;9:502. doi: 10.12688/f1000research.24218.1. eCollection 2020.
3
Asymptomatic Transmission and the Infection Fatality Risk for COVID-19: Implications for School Reopening.
Microbiology (N Y). 2023;92(2):204-214. doi: 10.1134/S0026261722603360. Epub 2023 Apr 21.
4
The naturally-derived alkaloids as a potential treatment for COVID-19: A scoping review.天然来源的生物碱作为 COVID-19 的潜在治疗方法：范围综述。
Phytother Res. 2022 Jul;36(7):2686-2709. doi: 10.1002/ptr.7442. Epub 2022 Mar 30.
5
In silico drug repurposing in COVID-19: A network-based analysis.基于网络的 COVID-19 药物再利用的计算方法。
Biomed Pharmacother. 2021 Oct;142:111954. doi: 10.1016/j.biopha.2021.111954. Epub 2021 Jul 28.
6
Protecting older patients with cardiovascular diseases from COVID-19 complications using current medications.使用现有药物保护患有心血管疾病的老年患者免受 COVID-19 并发症的影响。
Eur Geriatr Med. 2021 Aug;12(4):725-739. doi: 10.1007/s41999-021-00504-5. Epub 2021 May 25.
7
Current Updates on Naturally Occurring Compounds Recognizing SARS-CoV-2 Druggable Targets.当前关于识别 SARS-CoV-2 可成药靶标的天然化合物的最新进展。
Molecules. 2021 Jan 26;26(3):632. doi: 10.3390/molecules26030632.
无症状传播与 COVID-19 的感染致死率：对学校复课的启示。
Clin Infect Dis. 2021 May 4;72(9):1493-1496. doi: 10.1093/cid/ciaa855.
4
A Rapid Systematic Review of Clinical Trials Utilizing Chloroquine and Hydroxychloroquine as a Treatment for COVID-19.一项利用氯喹和羟氯喹治疗 COVID-19 的临床试验的快速系统评价。
Acad Emerg Med. 2020 Jun;27(6):493-504. doi: 10.1111/acem.14005. Epub 2020 May 29.
5
A search for medications to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease.通过 SARS-CoV-2 刺突糖蛋白和 3CL 蛋白酶的计算机分子对接模型寻找治疗 COVID-19 的药物。
Travel Med Infect Dis. 2020 May-Jun;35:101646. doi: 10.1016/j.tmaid.2020.101646. Epub 2020 Apr 12.
6
Structure of M from SARS-CoV-2 and discovery of its inhibitors.SARS-CoV-2 M 结构与抑制剂的发现
Nature. 2020 Jun;582(7811):289-293. doi: 10.1038/s41586-020-2223-y. Epub 2020 Apr 9.
7
Chloroquine and hydroxychloroquine in covid-19.氯喹和羟氯喹在2019冠状病毒病中的应用
BMJ. 2020 Apr 8;369:m1432. doi: 10.1136/bmj.m1432.
8
Towards Optimization of Hydroxychloroquine Dosing in Intensive Care Unit COVID-19 Patients.优化重症监护病房新冠肺炎患者羟氯喹的给药方案
Clin Infect Dis. 2020 Nov 19;71(16):2227-2229. doi: 10.1093/cid/ciaa394.
9
Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors.SARS-CoV-2 主蛋白酶的晶体结构为设计改良的 α-酮酰胺抑制剂提供了基础。
Science. 2020 Apr 24;368(6489):409-412. doi: 10.1126/science.abb3405. Epub 2020 Mar 20.
10
Synthesis and Biological Evaluation of Lactimidomycin and Its Analogues.乳酰亚胺霉素及其类似物的合成与生物学评价
Chemistry. 2015 Dec 21;21(52):19159-67. doi: 10.1002/chem.201503527. Epub 2015 Nov 18.