Old Drugs for Newly Emerging Viral Disease, COVID-19: Bioinformatic Prospective

M. Dayer
{"title":"Old Drugs for Newly Emerging Viral Disease, COVID-19: Bioinformatic Prospective","authors":"M. Dayer","doi":"10.22036/ORG.CHEM.2021.240124.1250","DOIUrl":null,"url":null,"abstract":"Coronavirus (COVID-19) outbreak in late 2019 and 2020 comprises a serious and more likely a pandemic threat worldwide. Given that the disease has not approved vaccines or drugs up to now, any efforts for drug design and or clinical trails of old drugs based on their mechanism of action are worthy and creditable in such circumstances. Experienced docking experiments using the newly released coordinate structure for COVID-19 protease as a receptor and thoughtfully selected chemicals among antiviral and antibiotics drugs as ligands may be leading in this context. We selected nine drugs from HIV-1 protease inhibitors and twenty-one candidates from anti bronchitis drugs based on their chemical structures and enrolled them in blind and active site-directed dockings in different modes and in native-like conditions of interactions. Our findings suggest the binding capacity and the inhibitory potency of candidates are as follows Tipranavir>Indinavir>Atazanavir>Darunavir>Ritonavir>Amprenavir for HIV-1 protease inhibitors and Cefditoren>Cefixime>Erythromycin>Clarithromycin for anti bronchitis medicines. The drugs bioavailability, their hydrophobicity and the hydrophobic properties of their binding sites and also the rates of their metabolisms and deactivations in the human body are the next determinants for their overall effects on viral infections, the net results that should survey by clinical trials to assess their therapeutic usefulness for coronavirus infections.","PeriodicalId":8447,"journal":{"name":"arXiv: Biomolecules","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2020-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"31","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv: Biomolecules","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.22036/ORG.CHEM.2021.240124.1250","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 31

Abstract

Coronavirus (COVID-19) outbreak in late 2019 and 2020 comprises a serious and more likely a pandemic threat worldwide. Given that the disease has not approved vaccines or drugs up to now, any efforts for drug design and or clinical trails of old drugs based on their mechanism of action are worthy and creditable in such circumstances. Experienced docking experiments using the newly released coordinate structure for COVID-19 protease as a receptor and thoughtfully selected chemicals among antiviral and antibiotics drugs as ligands may be leading in this context. We selected nine drugs from HIV-1 protease inhibitors and twenty-one candidates from anti bronchitis drugs based on their chemical structures and enrolled them in blind and active site-directed dockings in different modes and in native-like conditions of interactions. Our findings suggest the binding capacity and the inhibitory potency of candidates are as follows Tipranavir>Indinavir>Atazanavir>Darunavir>Ritonavir>Amprenavir for HIV-1 protease inhibitors and Cefditoren>Cefixime>Erythromycin>Clarithromycin for anti bronchitis medicines. The drugs bioavailability, their hydrophobicity and the hydrophobic properties of their binding sites and also the rates of their metabolisms and deactivations in the human body are the next determinants for their overall effects on viral infections, the net results that should survey by clinical trials to assess their therapeutic usefulness for coronavirus infections.
新发病毒性疾病COVID-19的旧药:生物信息学展望
2019年底和2020年爆发的冠状病毒(COVID-19)对全球构成了严重的、更有可能的大流行威胁。鉴于目前该疾病还没有被批准的疫苗或药物,在这种情况下,任何基于其作用机制的药物设计和/或老药物临床试验的努力都是值得和可信的。利用新发布的COVID-19蛋白酶配位结构作为受体,在抗病毒和抗生素药物中精心选择化学物质作为配体,经验丰富的对接实验可能在这方面处于领先地位。根据化学结构,我们从HIV-1蛋白酶抑制剂中选择了9种药物,从抗支气管炎药物中选择了21种候选药物,并在不同模式和类似本土的相互作用条件下,将它们纳入盲法和活性位点定向对接。我们的研究结果表明,候选药物对HIV-1蛋白酶抑制剂的结合能力和抑制效力依次为替普那韦>因地那韦>阿扎那韦>达鲁那韦>利托那韦>安普那韦;抗支气管炎药物的结合能力和抑制效力依次为头孢地托伦>头孢克肟>红霉素>克拉霉素。药物的生物利用度,它们的疏水性和它们结合位点的疏水性以及它们在人体内的代谢和失活率是它们对病毒感染的总体影响的下一个决定因素,这些净结果应该通过临床试验进行调查,以评估它们对冠状病毒感染的治疗有效性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信