Adrianne M Lima, A. Á. de Souza, Jackson L. Amaral, V. N. Freire, Pedro F N Souza, H. D. de Oliveira
{"title":"抗严重急性呼吸系统综合征冠状病毒2型主要蛋白酶的植物蛋白酶抑制剂:一种计算机方法","authors":"Adrianne M Lima, A. Á. de Souza, Jackson L. Amaral, V. N. Freire, Pedro F N Souza, H. D. de Oliveira","doi":"10.2217/fvl-2022-0189","DOIUrl":null,"url":null,"abstract":"Aim: To evaluate using bioinformatics tools the interactions between plant protease inhibitors (PIs) and SARS-CoV-2 Mpro. Materials & methods: This was an in silico study based on molecular docking, molecular dynamics simulations and quantum biochemistry calculations. Results: The plant PIs pineapple cystatin and sesame cystatin interacted allosterically with Mpro, leading to significant structural alterations. These conformational changes lead to a reduction of the area and volume of the Mpro proteolytic site, likely affecting the protease activity and, consequently, reducing viral replication. Conclusion: This work highlights the therapeutic potential of plant PIs as candidates for future in vivo investigations into new therapeutics for COVID-19.","PeriodicalId":12505,"journal":{"name":"Future Virology","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Plant protease inhibitors against SARS-CoV-2 main protease: an in silico approach\",\"authors\":\"Adrianne M Lima, A. Á. de Souza, Jackson L. Amaral, V. N. Freire, Pedro F N Souza, H. D. de Oliveira\",\"doi\":\"10.2217/fvl-2022-0189\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Aim: To evaluate using bioinformatics tools the interactions between plant protease inhibitors (PIs) and SARS-CoV-2 Mpro. Materials & methods: This was an in silico study based on molecular docking, molecular dynamics simulations and quantum biochemistry calculations. Results: The plant PIs pineapple cystatin and sesame cystatin interacted allosterically with Mpro, leading to significant structural alterations. These conformational changes lead to a reduction of the area and volume of the Mpro proteolytic site, likely affecting the protease activity and, consequently, reducing viral replication. Conclusion: This work highlights the therapeutic potential of plant PIs as candidates for future in vivo investigations into new therapeutics for COVID-19.\",\"PeriodicalId\":12505,\"journal\":{\"name\":\"Future Virology\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2023-05-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Future Virology\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.2217/fvl-2022-0189\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"VIROLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Future Virology","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.2217/fvl-2022-0189","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"VIROLOGY","Score":null,"Total":0}
Plant protease inhibitors against SARS-CoV-2 main protease: an in silico approach
Aim: To evaluate using bioinformatics tools the interactions between plant protease inhibitors (PIs) and SARS-CoV-2 Mpro. Materials & methods: This was an in silico study based on molecular docking, molecular dynamics simulations and quantum biochemistry calculations. Results: The plant PIs pineapple cystatin and sesame cystatin interacted allosterically with Mpro, leading to significant structural alterations. These conformational changes lead to a reduction of the area and volume of the Mpro proteolytic site, likely affecting the protease activity and, consequently, reducing viral replication. Conclusion: This work highlights the therapeutic potential of plant PIs as candidates for future in vivo investigations into new therapeutics for COVID-19.
期刊介绍:
Future Virology is a peer-reviewed journal that delivers essential information in concise, at-a-glance article formats. Key advances in the field are reported and analyzed by international experts, providing an authoritative but accessible forum for this ever-expanding area of research. It is an interdisciplinary forum for all scientists working in the field today.