Synthesis, DFT, ADME and docking studies of Homoegonol and Egonol as potential inhibitors of COVID-19 main protease (6LU7)
To produce Homoegonol and Egonol with high yields via a divergent synthetic method, we describe a novel and simple synthesis strategy. This method, which makes use of the adaptable Heck reaction, starts with commercially available 2-hydroxy-3-methoxybenzaldehyde, (3,4-dimethoxy-phenyl)methanol, and...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715623003235 |
| _version_ | 1797398649024544768 |
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| author | Tummuri Sudheer Reddy Karreddula Raja K.N. Teja reddy Surendra Babu Manubolu Surya |
| author_facet | Tummuri Sudheer Reddy Karreddula Raja K.N. Teja reddy Surendra Babu Manubolu Surya |
| author_sort | Tummuri Sudheer Reddy |
| collection | DOAJ |
| description | To produce Homoegonol and Egonol with high yields via a divergent synthetic method, we describe a novel and simple synthesis strategy. This method, which makes use of the adaptable Heck reaction, starts with commercially available 2-hydroxy-3-methoxybenzaldehyde, (3,4-dimethoxy-phenyl)methanol, and (benzo[d][1,3]dioxol-5-yl)methanol. When synthesising these important molecules, our approach offers improved efficiency, simplicity, and ease. The chemical structures of all the newly synthesized intermediates and products were elucidated by their IR, 1H & 13C NMR and mass spectral data. Further DFT calculation was carried out at B3LYP/6–31 g++(d,p) level theory. ADME analysis represents synthesized drugs that show oral bioavailability and drug-like nature. Docking studies carried out against 6LU7, docking results represent the good interaction with Egonol and Homoegonol, binding energy is −10.16 kcal/mol for both Homoegonol and egonol. |
| first_indexed | 2024-03-09T01:28:37Z |
| format | Article |
| id | doaj.art-be4e3c792e794fe68c797ebad815f001 |
| institution | Directory Open Access Journal |
| issn | 2211-7156 |
| language | English |
| last_indexed | 2024-03-09T01:28:37Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj.art-be4e3c792e794fe68c797ebad815f0012023-12-10T06:15:12ZengElsevierResults in Chemistry2211-71562023-12-016101084Synthesis, DFT, ADME and docking studies of Homoegonol and Egonol as potential inhibitors of COVID-19 main protease (6LU7)Tummuri Sudheer Reddy0Karreddula Raja1K.N. Teja reddy2Surendra Babu Manubolu Surya3Department of Chemistry, GITAM University Hyderabad Campus, Hyderabad, Telangana 502 329, IndiaDepartment of Chemistry, Rajeev Gandhi Memorial College of Engineering and Technology (Autonomous), Andhra Pradesh State, Nandyal 518501, IndiaChemic Life Sciences Pvt Ltd, Dothigudem, Vill, Bhoodan Pochampally, Telangana 508252, IndiaDepartment of Chemistry, GITAM University Hyderabad Campus, Hyderabad, Telangana 502 329, India; Corresponding author.To produce Homoegonol and Egonol with high yields via a divergent synthetic method, we describe a novel and simple synthesis strategy. This method, which makes use of the adaptable Heck reaction, starts with commercially available 2-hydroxy-3-methoxybenzaldehyde, (3,4-dimethoxy-phenyl)methanol, and (benzo[d][1,3]dioxol-5-yl)methanol. When synthesising these important molecules, our approach offers improved efficiency, simplicity, and ease. The chemical structures of all the newly synthesized intermediates and products were elucidated by their IR, 1H & 13C NMR and mass spectral data. Further DFT calculation was carried out at B3LYP/6–31 g++(d,p) level theory. ADME analysis represents synthesized drugs that show oral bioavailability and drug-like nature. Docking studies carried out against 6LU7, docking results represent the good interaction with Egonol and Homoegonol, binding energy is −10.16 kcal/mol for both Homoegonol and egonol.http://www.sciencedirect.com/science/article/pii/S2211715623003235Retro synthesisEgonolHomoegonolDFTDocking |
| spellingShingle | Tummuri Sudheer Reddy Karreddula Raja K.N. Teja reddy Surendra Babu Manubolu Surya Synthesis, DFT, ADME and docking studies of Homoegonol and Egonol as potential inhibitors of COVID-19 main protease (6LU7) Results in Chemistry Retro synthesis Egonol Homoegonol DFT Docking |
| title | Synthesis, DFT, ADME and docking studies of Homoegonol and Egonol as potential inhibitors of COVID-19 main protease (6LU7) |
| title_full | Synthesis, DFT, ADME and docking studies of Homoegonol and Egonol as potential inhibitors of COVID-19 main protease (6LU7) |
| title_fullStr | Synthesis, DFT, ADME and docking studies of Homoegonol and Egonol as potential inhibitors of COVID-19 main protease (6LU7) |
| title_full_unstemmed | Synthesis, DFT, ADME and docking studies of Homoegonol and Egonol as potential inhibitors of COVID-19 main protease (6LU7) |
| title_short | Synthesis, DFT, ADME and docking studies of Homoegonol and Egonol as potential inhibitors of COVID-19 main protease (6LU7) |
| title_sort | synthesis dft adme and docking studies of homoegonol and egonol as potential inhibitors of covid 19 main protease 6lu7 |
| topic | Retro synthesis Egonol Homoegonol DFT Docking |
| url | http://www.sciencedirect.com/science/article/pii/S2211715623003235 |
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