{"title":"Viola stockii:抗氧化和抗炎黄酮苷的丰富来源,对 SARS-CoV-2 MPro、尖峰三聚体和表面糖蛋白具有共同的治疗潜力","authors":"","doi":"10.1016/j.fbio.2024.105095","DOIUrl":null,"url":null,"abstract":"<div><p>This research presents the first comprehensive investigation into the phytochemical and nutraceutical properties of <em>Viola stocksii.</em> The study aimed to identify the therapeutic efficacy and bioactive constituents of this medicinal herb, traditionally used as an herbal tea for managing respiratory and abdominal issues in remote areas of Pakistan. The therapeutic efficacy of the plant was assessed as an anti-oxidant-rich health tonic coupled with anti-inflammatory and immunomodulatory activities against COVID-19 and its evolving variants. The study involved sequential extraction, bio-assay guided fractionation, isolation, characterization, and biological evaluation. Preliminary <em>in vitro</em> studies have demonstrated that polar fractions of the plant possess significant antioxidant and antiinflammatory potential. A diverse combination of chromatographic techniques (Diaion resin HP-20, Sephadex LH-20, ODS-C18, and RP-HPLC) facilitated the purification of active constituents of the plant. Comprehensive analysis of NMR (<sup>1</sup>H, <sup>13</sup>C, and 2D NMR) and mass (EIMS, HR-EIMS, and FAB-HRMS) spectral data lead to characterize the isolated compounds (<strong>1</strong>–<strong>4</strong>) as flavonoid glycosides. Results from <em>in vitro</em> and <em>in-silico</em> evaluations revealed that the isolated glycosides exhibit high antioxidant, antiinflammatory, and immunomodulatory activities, which synergistically show promising potential in combating SARS-CoV-2 variants. Besides M<sup>Pro</sup>, therapeutic potential against two unexplored proteins i.e. the spike trimer (7WZ1) and surface glycoproteins (7QTJ) was studied for the first time. Kaempferol (<strong>KamGluαRh</strong>) and quercetin (<strong>QurGluαRh</strong>) carrying rutinoside, were identified as the most active constituents of the plant, with the highest binding affinities in the range of −10 to −13 kcal/mol. Ten distinct active regions were explored on the spike trimer, including strong binding affinity with the essential RBD region, spike head, and tail of the protein. MD simulation validated the stability of <strong>M</strong><sup><strong>pro</strong></sup>-<strong>KamGluαRh</strong> and <strong>M</strong><sup><strong>pro</strong></sup><strong>-QurGluαRh</strong> complexes evidenced by an average RMSD of 0.2 nm led to the mechanistic understanding of M<sup>pro</sup> inhibition. ADMET and pharmacokinetic studies authenticated the therapeutic ability and drug-likeness profiling of all extracted compounds. Results revealed the beneficial role of glycosides in boosting the medicinal effectiveness of flavonoids and the potential of <em>Viola stocksii</em> as an immunity booster against respiratory infections like COVID-19.</p></div>","PeriodicalId":12409,"journal":{"name":"Food Bioscience","volume":null,"pages":null},"PeriodicalIF":4.8000,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2212429224015256/pdfft?md5=0677c54d568d48c4bdc8a7af9f9c2dfa&pid=1-s2.0-S2212429224015256-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Viola stocksii: A rich source of antioxidant and anti-inflammatory flavonoid glycosides with converged therapeutic potential against SARS-CoV-2 MPro, spike trimer, and surface glycoproteins\",\"authors\":\"\",\"doi\":\"10.1016/j.fbio.2024.105095\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This research presents the first comprehensive investigation into the phytochemical and nutraceutical properties of <em>Viola stocksii.</em> The study aimed to identify the therapeutic efficacy and bioactive constituents of this medicinal herb, traditionally used as an herbal tea for managing respiratory and abdominal issues in remote areas of Pakistan. The therapeutic efficacy of the plant was assessed as an anti-oxidant-rich health tonic coupled with anti-inflammatory and immunomodulatory activities against COVID-19 and its evolving variants. The study involved sequential extraction, bio-assay guided fractionation, isolation, characterization, and biological evaluation. Preliminary <em>in vitro</em> studies have demonstrated that polar fractions of the plant possess significant antioxidant and antiinflammatory potential. A diverse combination of chromatographic techniques (Diaion resin HP-20, Sephadex LH-20, ODS-C18, and RP-HPLC) facilitated the purification of active constituents of the plant. Comprehensive analysis of NMR (<sup>1</sup>H, <sup>13</sup>C, and 2D NMR) and mass (EIMS, HR-EIMS, and FAB-HRMS) spectral data lead to characterize the isolated compounds (<strong>1</strong>–<strong>4</strong>) as flavonoid glycosides. Results from <em>in vitro</em> and <em>in-silico</em> evaluations revealed that the isolated glycosides exhibit high antioxidant, antiinflammatory, and immunomodulatory activities, which synergistically show promising potential in combating SARS-CoV-2 variants. Besides M<sup>Pro</sup>, therapeutic potential against two unexplored proteins i.e. the spike trimer (7WZ1) and surface glycoproteins (7QTJ) was studied for the first time. Kaempferol (<strong>KamGluαRh</strong>) and quercetin (<strong>QurGluαRh</strong>) carrying rutinoside, were identified as the most active constituents of the plant, with the highest binding affinities in the range of −10 to −13 kcal/mol. Ten distinct active regions were explored on the spike trimer, including strong binding affinity with the essential RBD region, spike head, and tail of the protein. MD simulation validated the stability of <strong>M</strong><sup><strong>pro</strong></sup>-<strong>KamGluαRh</strong> and <strong>M</strong><sup><strong>pro</strong></sup><strong>-QurGluαRh</strong> complexes evidenced by an average RMSD of 0.2 nm led to the mechanistic understanding of M<sup>pro</sup> inhibition. ADMET and pharmacokinetic studies authenticated the therapeutic ability and drug-likeness profiling of all extracted compounds. Results revealed the beneficial role of glycosides in boosting the medicinal effectiveness of flavonoids and the potential of <em>Viola stocksii</em> as an immunity booster against respiratory infections like COVID-19.</p></div>\",\"PeriodicalId\":12409,\"journal\":{\"name\":\"Food Bioscience\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.8000,\"publicationDate\":\"2024-09-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S2212429224015256/pdfft?md5=0677c54d568d48c4bdc8a7af9f9c2dfa&pid=1-s2.0-S2212429224015256-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Food Bioscience\",\"FirstCategoryId\":\"97\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2212429224015256\",\"RegionNum\":1,\"RegionCategory\":\"农林科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"FOOD SCIENCE & TECHNOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Food Bioscience","FirstCategoryId":"97","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2212429224015256","RegionNum":1,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"FOOD SCIENCE & TECHNOLOGY","Score":null,"Total":0}
Viola stocksii: A rich source of antioxidant and anti-inflammatory flavonoid glycosides with converged therapeutic potential against SARS-CoV-2 MPro, spike trimer, and surface glycoproteins
This research presents the first comprehensive investigation into the phytochemical and nutraceutical properties of Viola stocksii. The study aimed to identify the therapeutic efficacy and bioactive constituents of this medicinal herb, traditionally used as an herbal tea for managing respiratory and abdominal issues in remote areas of Pakistan. The therapeutic efficacy of the plant was assessed as an anti-oxidant-rich health tonic coupled with anti-inflammatory and immunomodulatory activities against COVID-19 and its evolving variants. The study involved sequential extraction, bio-assay guided fractionation, isolation, characterization, and biological evaluation. Preliminary in vitro studies have demonstrated that polar fractions of the plant possess significant antioxidant and antiinflammatory potential. A diverse combination of chromatographic techniques (Diaion resin HP-20, Sephadex LH-20, ODS-C18, and RP-HPLC) facilitated the purification of active constituents of the plant. Comprehensive analysis of NMR (1H, 13C, and 2D NMR) and mass (EIMS, HR-EIMS, and FAB-HRMS) spectral data lead to characterize the isolated compounds (1–4) as flavonoid glycosides. Results from in vitro and in-silico evaluations revealed that the isolated glycosides exhibit high antioxidant, antiinflammatory, and immunomodulatory activities, which synergistically show promising potential in combating SARS-CoV-2 variants. Besides MPro, therapeutic potential against two unexplored proteins i.e. the spike trimer (7WZ1) and surface glycoproteins (7QTJ) was studied for the first time. Kaempferol (KamGluαRh) and quercetin (QurGluαRh) carrying rutinoside, were identified as the most active constituents of the plant, with the highest binding affinities in the range of −10 to −13 kcal/mol. Ten distinct active regions were explored on the spike trimer, including strong binding affinity with the essential RBD region, spike head, and tail of the protein. MD simulation validated the stability of Mpro-KamGluαRh and Mpro-QurGluαRh complexes evidenced by an average RMSD of 0.2 nm led to the mechanistic understanding of Mpro inhibition. ADMET and pharmacokinetic studies authenticated the therapeutic ability and drug-likeness profiling of all extracted compounds. Results revealed the beneficial role of glycosides in boosting the medicinal effectiveness of flavonoids and the potential of Viola stocksii as an immunity booster against respiratory infections like COVID-19.
Food BioscienceBiochemistry, Genetics and Molecular Biology-Biochemistry
CiteScore
6.40
自引率
5.80%
发文量
671
审稿时长
27 days
期刊介绍:
Food Bioscience is a peer-reviewed journal that aims to provide a forum for recent developments in the field of bio-related food research. The journal focuses on both fundamental and applied research worldwide, with special attention to ethnic and cultural aspects of food bioresearch.