Molecular docking studies on the phytoconstituents as therapeutic leads against SARS-CoV-2

IF 1.1 4区工程技术 Q4 POLYMER SCIENCE

Polimery Pub Date : 2022-09-09 DOI:10.14314/polimery.2022.7.8

A. Tiwari, V. Tiwari, N. Verma, Anita Singh, Manish Kumar, V. Saini, B. Sahoo, Deepak Kaushik, R. Verma, Suresh Sagadevan

{"title":"Molecular docking studies on the phytoconstituents as therapeutic leads against SARS-CoV-2","authors":"A. Tiwari, V. Tiwari, N. Verma, Anita Singh, Manish Kumar, V. Saini, B. Sahoo, Deepak Kaushik, R. Verma, Suresh Sagadevan","doi":"10.14314/polimery.2022.7.8","DOIUrl":null,"url":null,"abstract":"Because of the present pandemic researchers are seeking for phytocandidates that can inhibit or stop SARS-CoV-2. The main protease (Mpro) of SARS-CoV-2 and spike glycoprotein (S) are both suppressed by bioactive compounds found in plants that work by docking them together. The Mpro proteins 6LU7 (complex with an inhibitor N3) and 5C3N (space group C2221) were employed in docking research. PyRx and AutoDock Vina software were used as docking engine. 22 identified phytoconstituents were selected from IMPPAT, a manually curated database, on the basis of their antiviral effects. Docking studies showed that phytoconstituents β-amyrin (-8.4 kcal/mol), withaferin A (-8.3 kcal/mol), oleanolic acid (-7.8 kcal/mol), and patentiflorin A (-8.1 kcal/mol) had the best results against 5C3N Mpro protein whereas kuwanon L (-7.1 kcal/mol), β-amyrin (-6.9 kcal/mol), oleanolic acid (-6.8 kcal/mol), cucurbitacin D (-6.5 kcal/mol), and quercetin (-6.5 kcal/mol) against 6LU7 Mpro protein. All the compounds were examined for their ADMET characteristics using SwissDock. Present research reports that the phytoconstituents along with docking score will be helpful for future drug development against Covid-19.","PeriodicalId":20319,"journal":{"name":"Polimery","volume":"18 4","pages":""},"PeriodicalIF":1.1000,"publicationDate":"2022-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Polimery","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.14314/polimery.2022.7.8","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}

引用次数: 1

Abstract

Because of the present pandemic researchers are seeking for phytocandidates that can inhibit or stop SARS-CoV-2. The main protease (Mpro) of SARS-CoV-2 and spike glycoprotein (S) are both suppressed by bioactive compounds found in plants that work by docking them together. The Mpro proteins 6LU7 (complex with an inhibitor N3) and 5C3N (space group C2221) were employed in docking research. PyRx and AutoDock Vina software were used as docking engine. 22 identified phytoconstituents were selected from IMPPAT, a manually curated database, on the basis of their antiviral effects. Docking studies showed that phytoconstituents β-amyrin (-8.4 kcal/mol), withaferin A (-8.3 kcal/mol), oleanolic acid (-7.8 kcal/mol), and patentiflorin A (-8.1 kcal/mol) had the best results against 5C3N Mpro protein whereas kuwanon L (-7.1 kcal/mol), β-amyrin (-6.9 kcal/mol), oleanolic acid (-6.8 kcal/mol), cucurbitacin D (-6.5 kcal/mol), and quercetin (-6.5 kcal/mol) against 6LU7 Mpro protein. All the compounds were examined for their ADMET characteristics using SwissDock. Present research reports that the phytoconstituents along with docking score will be helpful for future drug development against Covid-19.

查看原文本刊更多论文

抗SARS-CoV-2治疗先导物植物成分的分子对接研究

由于目前的大流行，研究人员正在寻找能够抑制或阻止SARS-CoV-2的植物候选物。SARS-CoV-2的主要蛋白酶(Mpro)和刺突糖蛋白(S)都受到植物中发现的生物活性化合物的抑制，这些活性化合物通过将它们对接在一起起作用。Mpro蛋白6LU7(配合抑制剂N3)和5C3N(空间群C2221)进行对接研究。对接引擎采用PyRx和AutoDock Vina软件。从人工整理的IMPPAT数据库中选择22种已确定的植物成分，根据它们的抗病毒作用。对接研究表明，植物成分β-amyrin (-8.4 kcal/mol)、withaferin A (-8.3 kcal/mol)、齐墩果酸(-7.8 kcal/mol)和patentiflorin A (-8.1 kcal/mol)对5C3N Mpro蛋白的抑制效果最好，而kuwanon L (-7.1 kcal/mol)、β-amyrin (-6.9 kcal/mol)、齐墩果酸(-6.8 kcal/mol)、葫芦素D (-6.5 kcal/mol)和槲皮素(-6.5 kcal/mol)对6LU7 Mpro蛋白的抑制效果最好。使用SwissDock检测所有化合物的ADMET特性。目前的研究报告表明，植物成分与对接评分将有助于未来抗Covid-19药物的开发。

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

Polimery Materials Science-Polymers and Plastics

CiteScore

2.90

自引率

6.20%

发文量

审稿时长

1 months

期刊介绍： The "Polimery" journal, of international circulation, is publishing peerreviewed scientific and technical research papers covering polymer science and technology in the field of polymers, rubbers, chemical fibres and paints. The range of topics covered are raw materials, polymer synthesis, processing and applications of polymers. Apart from scientific and technical research papers the monthly includes technical and commercial information such as reports from fairs and exhibitions as well as home, world and technical news. “Polimery "- an international journal covering the following topics: polymers, rubber, chemical fibres and paints. The Journal is addressed to scientists, managers and engineering staff of universities, Polish Academy of Sciences, R&D institutions, industry, specializing in polymer chemistry, physical chemistry, technology and processing. “Polimery” publishes original, reviewed research, scientific and technology papers in the field of polymer synthesis, analysis, technology and modification, processing, properties, applications and recycling.