Synthesis and molecular docking of carvone derivatives as a potential neuraminidase inhibitors
Recent outbreaks of highly pathogenic and occasional drug-resistant influenza strains have highlighted the need to develop novel anti-influenza therapeutics. Here, we design, synthesized, and report computational analysis of carvone derivatives as potential neuraminidase inhibitors. A series of carv...
| Main Authors: | , , |
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| Format: | Proceeding Paper |
| Language: | English |
| Published: |
2016
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| Subjects: | |
| Online Access: | http://irep.iium.edu.my/52646/ http://irep.iium.edu.my/52646/29/52646.pdf |
| _version_ | 1848784094607966208 |
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| author | Jusoh, Noorakmar Abd Hamid, Shafida Muhamad Bunnori, Noraslinda |
| author_facet | Jusoh, Noorakmar Abd Hamid, Shafida Muhamad Bunnori, Noraslinda |
| author_sort | Jusoh, Noorakmar |
| building | IIUM Repository |
| collection | Online Access |
| description | Recent outbreaks of highly pathogenic and occasional drug-resistant influenza strains have highlighted the need to develop novel anti-influenza therapeutics. Here, we design, synthesized, and report computational analysis of carvone derivatives as potential neuraminidase inhibitors. A series of carvone derivatives were synthesized by following a four-step strategies. All isolated compounds obtained were elucidated using 1H NMR, 13C NMR, and CHNS analysis. Docking studies were performed using AutoDock 3.0.5 to study the interactions of the neuraminidase (NA) with the ligands. Based on docking analysis, compound 3 was found to interact better in NA active site compared other compounds with the lowest free energy binding of -7.39 kcal/mol. |
| first_indexed | 2025-11-14T16:31:47Z |
| format | Proceeding Paper |
| id | iium-52646 |
| institution | International Islamic University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T16:31:47Z |
| publishDate | 2016 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | iium-526462016-11-28T06:49:11Z http://irep.iium.edu.my/52646/ Synthesis and molecular docking of carvone derivatives as a potential neuraminidase inhibitors Jusoh, Noorakmar Abd Hamid, Shafida Muhamad Bunnori, Noraslinda QD Chemistry Recent outbreaks of highly pathogenic and occasional drug-resistant influenza strains have highlighted the need to develop novel anti-influenza therapeutics. Here, we design, synthesized, and report computational analysis of carvone derivatives as potential neuraminidase inhibitors. A series of carvone derivatives were synthesized by following a four-step strategies. All isolated compounds obtained were elucidated using 1H NMR, 13C NMR, and CHNS analysis. Docking studies were performed using AutoDock 3.0.5 to study the interactions of the neuraminidase (NA) with the ligands. Based on docking analysis, compound 3 was found to interact better in NA active site compared other compounds with the lowest free energy binding of -7.39 kcal/mol. 2016-08 Proceeding Paper NonPeerReviewed application/pdf en http://irep.iium.edu.my/52646/29/52646.pdf Jusoh, Noorakmar and Abd Hamid, Shafida and Muhamad Bunnori, Noraslinda (2016) Synthesis and molecular docking of carvone derivatives as a potential neuraminidase inhibitors. In: International Conference In Organic Synthesis 2016 (ICOS 2016), 21st-24th August 2016, Kuching, Sarawak. (Unpublished) |
| spellingShingle | QD Chemistry Jusoh, Noorakmar Abd Hamid, Shafida Muhamad Bunnori, Noraslinda Synthesis and molecular docking of carvone derivatives as a potential neuraminidase inhibitors |
| title | Synthesis and molecular docking of carvone derivatives as a potential neuraminidase inhibitors |
| title_full | Synthesis and molecular docking of carvone derivatives as a potential neuraminidase inhibitors |
| title_fullStr | Synthesis and molecular docking of carvone derivatives as a potential neuraminidase inhibitors |
| title_full_unstemmed | Synthesis and molecular docking of carvone derivatives as a potential neuraminidase inhibitors |
| title_short | Synthesis and molecular docking of carvone derivatives as a potential neuraminidase inhibitors |
| title_sort | synthesis and molecular docking of carvone derivatives as a potential neuraminidase inhibitors |
| topic | QD Chemistry |
| url | http://irep.iium.edu.my/52646/ http://irep.iium.edu.my/52646/29/52646.pdf |