AXL inhibitors selected by molecular docking: Option for reducing SARS-CoV-2 entry into cells.

IF 2.1 4区医学 Q3 PHARMACOLOGY & PHARMACY Acta Pharmaceutica Pub Date : 2022-09-01 DOI:10.2478/acph-2022-0024

Octavio Galindo-Hernández, José Luis Vique-Sánchez

{"title":"AXL inhibitors selected by molecular docking: Option for reducing SARS-CoV-2 entry into cells.","authors":"Octavio Galindo-Hernández, José Luis Vique-Sánchez","doi":"10.2478/acph-2022-0024","DOIUrl":null,"url":null,"abstract":"The COVID-19 pandemic is ongoing and the benefit from vaccines is still insufficient since COVID-19 continues to be dia g-nosed in vaccinated individuals. It is, therefore, necessary to propose specific pharmacological treatments against COVID-19. A new therapeutic target on the human cellular membrane is AXL (anexelekto), proposed as an independent pathway by which interaction with the S protein of SARS-CoV-2 allows the virus to enter the cell, without the participation of ACE2. AXL serves as another gate through which SARS-CoV-2 can enter cells. Therefore, any stage of COVID-19 could be ameliorated by hindering the interaction between AXL and SARS-CoV-2. This study proposes ten compounds (1-10), selected by mole-cu lar docking and using a library of nearly 500,000 compounds, to develop a new drug that will decrease the interaction of AXL with the S protein of SARS-CoV-2. These compounds have a specific potential site of interaction with AXL, between Glu59, His61, Glu70 and Ser74 amino acids. This site is necessary for the interaction of AXL with the S protein. With this, we propose to develop a new adjuvant treatment against COVID-19.","PeriodicalId":7034,"journal":{"name":"Acta Pharmaceutica","volume":"72 3","pages":"329-343"},"PeriodicalIF":2.1000,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Pharmaceutica","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.2478/acph-2022-0024","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHARMACOLOGY & PHARMACY","Score":null,"Total":0}

引用次数: 5

Abstract

The COVID-19 pandemic is ongoing and the benefit from vaccines is still insufficient since COVID-19 continues to be dia g-nosed in vaccinated individuals. It is, therefore, necessary to propose specific pharmacological treatments against COVID-19. A new therapeutic target on the human cellular membrane is AXL (anexelekto), proposed as an independent pathway by which interaction with the S protein of SARS-CoV-2 allows the virus to enter the cell, without the participation of ACE2. AXL serves as another gate through which SARS-CoV-2 can enter cells. Therefore, any stage of COVID-19 could be ameliorated by hindering the interaction between AXL and SARS-CoV-2. This study proposes ten compounds (1-10), selected by mole-cu lar docking and using a library of nearly 500,000 compounds, to develop a new drug that will decrease the interaction of AXL with the S protein of SARS-CoV-2. These compounds have a specific potential site of interaction with AXL, between Glu59, His61, Glu70 and Ser74 amino acids. This site is necessary for the interaction of AXL with the S protein. With this, we propose to develop a new adjuvant treatment against COVID-19.

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

分子对接选择的AXL抑制剂:减少SARS-CoV-2进入细胞的选择

COVID-19大流行仍在持续，由于在接种疫苗的个人中继续发现COVID-19，因此疫苗的益处仍然不足。因此，有必要提出针对COVID-19的特异性药物治疗方法。人细胞膜上的一个新的治疗靶点是AXL (anexelekto)，它被认为是一个独立的途径，通过与SARS-CoV-2的S蛋白相互作用，使病毒进入细胞，而不需要ACE2的参与。AXL是SARS-CoV-2进入细胞的另一个通道。因此，通过阻断AXL与SARS-CoV-2的相互作用，可以改善COVID-19的任何阶段。本研究拟利用近50万个化合物文库，通过分子-分子对接筛选出10个化合物(1-10个)，开发一种降低AXL与SARS-CoV-2 S蛋白相互作用的新药。这些化合物在Glu59, His61, Glu70和Ser74氨基酸之间具有与AXL相互作用的特定潜在位点。这个位点是AXL与S蛋白相互作用所必需的。因此，我们建议开发一种新的针对COVID-19的辅助治疗方法。

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分钟内获得全文去求助

来源期刊

Acta Pharmaceutica PHARMACOLOGY & PHARMACY-

CiteScore

5.20

自引率

3.60%

发文量

审稿时长

>12 weeks

期刊介绍： AP is an international, multidisciplinary journal devoted to pharmaceutical and allied sciences and contains articles predominantly on core biomedical and health subjects. The aim of AP is to increase the impact of pharmaceutical research in academia, industry and laboratories. With strong emphasis on quality and originality, AP publishes reports from the discovery of a drug up to clinical practice. Topics covered are: analytics, biochemistry, biopharmaceutics, biotechnology, cell biology, cell cultures, clinical pharmacy, drug design, drug delivery, drug disposition, drug stability, gene technology, medicine (including diagnostics and therapy), medicinal chemistry, metabolism, molecular modeling, pharmacology (clinical and animal), peptide and protein chemistry, pharmacognosy, pharmacoepidemiology, pharmacoeconomics, pharmacodynamics and pharmacokinetics, protein design, radiopharmaceuticals, and toxicology.