Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana
The emergence of the COVID-19 pandemic declared the huge need of humanity for new and effective antiviral drugs. The reported antimicrobial activities of Artemisia sublessingiana encouraged us to investigate the ethanol extract of its aerial parts which led to the isolation of six flavonoids and a s...
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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/5547013 |
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| author | Roza I. Jalmakhanbetova Yerlan M. Suleimen Masayoshi Oyama Eslam B. Elkaeed Ibrahim. H. Eissa Raigul N. Suleimen Ahmed M. Metwaly Margarita Yu. Ishmuratova |
| author_facet | Roza I. Jalmakhanbetova Yerlan M. Suleimen Masayoshi Oyama Eslam B. Elkaeed Ibrahim. H. Eissa Raigul N. Suleimen Ahmed M. Metwaly Margarita Yu. Ishmuratova |
| author_sort | Roza I. Jalmakhanbetova |
| collection | DOAJ |
| description | The emergence of the COVID-19 pandemic declared the huge need of humanity for new and effective antiviral drugs. The reported antimicrobial activities of Artemisia sublessingiana encouraged us to investigate the ethanol extract of its aerial parts which led to the isolation of six flavonoids and a sesquiterpenoid. The structures of the isolated compounds were elucidated by EI-MS, 1D, and 2D NMR spectroscopic methods to be (1) eupatilin, (2) 3′,4′-dimethoxyluteolin, (3) 5,7,3′-trihydroxy-6,4′,5′-trimethoxyflavone, (4) hispidulin, (5) apigenin, (6) velutin, and (7) sesquiterpene lactone 8α,14-dihydroxy-11,13-dihydromelampolide. The isolated compounds were in silico examined against the COVID-19 main protease (Mpro) enzyme. Compounds 1–6 exhibited promising binding modes showing free energies ranging from −6.39 to −6.81 (kcal/mol). The best binding energy was for compound 2. The obtained results give hope of finding a treatment for the COVID-19 pandemic. |
| format | Article |
| id | doaj-art-c50da7a041534f988e7b1e37d26e3e01 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-c50da7a041534f988e7b1e37d26e3e012025-02-03T01:20:31ZengWileyJournal of Chemistry2090-90632090-90712021-01-01202110.1155/2021/55470135547013Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingianaRoza I. Jalmakhanbetova0Yerlan M. Suleimen1Masayoshi Oyama2Eslam B. Elkaeed3Ibrahim. H. Eissa4Raigul N. Suleimen5Ahmed M. Metwaly6Margarita Yu. Ishmuratova7Kazakh University of Technology and Business, Nur-Sultan, KazakhstanThe Laboratory of Engineering Profile of NMR Spectroscopy, Sh. Ualikhanov Kokshetau University, Kokshetau, KazakhstanLaboratory of Pharmacognosy, Gifu Pharmaceutical University, Gifu, JapanDepartment of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Ad Diriyah 13713, Riyadh, Saudi ArabiaPharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, EgyptL.N. Gumilyov Eurasian National University, Nur-Sultan, KazakhstanPharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, EgyptDepartment of Botany, E.A. Buketov Karaganda State University, Karaganda, KazakhstanThe emergence of the COVID-19 pandemic declared the huge need of humanity for new and effective antiviral drugs. The reported antimicrobial activities of Artemisia sublessingiana encouraged us to investigate the ethanol extract of its aerial parts which led to the isolation of six flavonoids and a sesquiterpenoid. The structures of the isolated compounds were elucidated by EI-MS, 1D, and 2D NMR spectroscopic methods to be (1) eupatilin, (2) 3′,4′-dimethoxyluteolin, (3) 5,7,3′-trihydroxy-6,4′,5′-trimethoxyflavone, (4) hispidulin, (5) apigenin, (6) velutin, and (7) sesquiterpene lactone 8α,14-dihydroxy-11,13-dihydromelampolide. The isolated compounds were in silico examined against the COVID-19 main protease (Mpro) enzyme. Compounds 1–6 exhibited promising binding modes showing free energies ranging from −6.39 to −6.81 (kcal/mol). The best binding energy was for compound 2. The obtained results give hope of finding a treatment for the COVID-19 pandemic.http://dx.doi.org/10.1155/2021/5547013 |
| spellingShingle | Roza I. Jalmakhanbetova Yerlan M. Suleimen Masayoshi Oyama Eslam B. Elkaeed Ibrahim. H. Eissa Raigul N. Suleimen Ahmed M. Metwaly Margarita Yu. Ishmuratova Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana Journal of Chemistry |
| title | Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana |
| title_full | Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana |
| title_fullStr | Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana |
| title_full_unstemmed | Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana |
| title_short | Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana |
| title_sort | isolation and in silico anti covid 19 main protease mpro activities of flavonoids and a sesquiterpene lactone from artemisia sublessingiana |
| url | http://dx.doi.org/10.1155/2021/5547013 |
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