{"title":"(<i>R</i>)-(+)-Rosmarinic Acid as an Inhibitor of Herpes and Dengue Virus Replication: an <i>In Silico</i> Assessment.","authors":"Christy Rani Arokia Samy, Kalaimathi Karunanithi, Jayasree Sheshadhri, Murugesan Rengarajan, Prabhu Srinivasan, Pinkie Cherian","doi":"10.1007/s43450-023-00381-y","DOIUrl":null,"url":null,"abstract":"<p><p>Since ancient times, viruses such as dengue, herpes, Ebola, AIDS, influenza, chicken meat, and SARS have been roaming around causing great health burdens. Currently, the prescribed antiviral drugs have not cured the complications caused by viruses, whereas viral replication was not controlled by them. The treatments suggested are not only ineffectual, but also sometimes inefficient against viruses at all stages of the viral cycle as well. To fight against these contagious viruses, people rely heavily on medicinal plants to enhance their innate and adaptive immune systems. In this research, the preparation of ligands and proteins was performed using the Maestro V.13.2 module tool. This software, consisting of LigPrep, Grid Generation, SiteMap, and Glide XP, has each contributed significantly to the preparation of ligands and proteins. Ultimately, the research found that (<i>R</i>)-(+)-rosmarinic acid was found to have significant docking scores of - 10.847 for herpes virus, of - 10.033 for NS5, and - 7.259 for NS1. In addition, the Prediction of Activity Spectra for Substances (PASS) server indicates that rosmarinic acid possesses a diverse spectrum of enzymatic activities, as probability active (Pa) values start at > 0.751, whereas it has fewer adverse effects than the drugs prescribed for viruses. Accordingly, it was found the rate of acute toxicity values of (<i>R</i>)-(+)-rosmarinic acid at doses LD<sub>50</sub> log10 (mmol/g) and LD<sub>50</sub> (mg/g) in different routes of administration, such as intraperitoneal, intravenous, oral, and subcutaneous. Ultimately, the present study concluded that (<i>R</i>)-(+)-rosmarinic acid would expose significant antiviral effects in <i>in vitro</i> and <i>in vivo</i> experiments, and this research would be a valuable asset for the future, especially for those who wish to discover a drug molecule for a variety of viruses.</p><p><strong>Graphical abstract: </strong></p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s43450-023-00381-y.</p>","PeriodicalId":21196,"journal":{"name":"Revista Brasileira De Farmacognosia-brazilian Journal of Pharmacognosy","volume":null,"pages":null},"PeriodicalIF":1.4000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9994773/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Revista Brasileira De Farmacognosia-brazilian Journal of Pharmacognosy","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.1007/s43450-023-00381-y","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2023/3/8 0:00:00","PubModel":"Epub","JCR":"Q4","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
引用次数: 0
Abstract
Since ancient times, viruses such as dengue, herpes, Ebola, AIDS, influenza, chicken meat, and SARS have been roaming around causing great health burdens. Currently, the prescribed antiviral drugs have not cured the complications caused by viruses, whereas viral replication was not controlled by them. The treatments suggested are not only ineffectual, but also sometimes inefficient against viruses at all stages of the viral cycle as well. To fight against these contagious viruses, people rely heavily on medicinal plants to enhance their innate and adaptive immune systems. In this research, the preparation of ligands and proteins was performed using the Maestro V.13.2 module tool. This software, consisting of LigPrep, Grid Generation, SiteMap, and Glide XP, has each contributed significantly to the preparation of ligands and proteins. Ultimately, the research found that (R)-(+)-rosmarinic acid was found to have significant docking scores of - 10.847 for herpes virus, of - 10.033 for NS5, and - 7.259 for NS1. In addition, the Prediction of Activity Spectra for Substances (PASS) server indicates that rosmarinic acid possesses a diverse spectrum of enzymatic activities, as probability active (Pa) values start at > 0.751, whereas it has fewer adverse effects than the drugs prescribed for viruses. Accordingly, it was found the rate of acute toxicity values of (R)-(+)-rosmarinic acid at doses LD50 log10 (mmol/g) and LD50 (mg/g) in different routes of administration, such as intraperitoneal, intravenous, oral, and subcutaneous. Ultimately, the present study concluded that (R)-(+)-rosmarinic acid would expose significant antiviral effects in in vitro and in vivo experiments, and this research would be a valuable asset for the future, especially for those who wish to discover a drug molecule for a variety of viruses.
Graphical abstract:
Supplementary information: The online version contains supplementary material available at 10.1007/s43450-023-00381-y.
期刊介绍：
The Brazilian Journal of Pharmacognosy is a scientific journal edited and published by the Brazilian Society of Pharmacognosy, an association that brings together researchers, students and professionals who study and investigate the physical, chemical and biological drugs, especially those of vegetable origin, substances isolated and such as the potential source of drugs of natural origin. It is available in printed form for its members and subscribers and openly on the Internet in all your numbers and content. The articles published are original research contributions. To evaluate the work use is made of international standards and is held by the ad hoc advisers, which reflects the quality and credibility of the journal. The BJP is published since 1986.
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