Design and in-silico studies of abacavir analogues as Anti-DENV-2 NS5 methyltransferase
Researchers have demonstrated substantial biological activity of the FDA-approved antiHIV drug "abacavir" against the cancer cell line and SARS-CoV-2. Using computational analysis, the most potent abacavir analogs were chosen in this investigation to find an anti-DENV inhibitor against the...
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| Format: | Article |
| Language: | English |
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AMG Transcend Association
2025
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| Online Access: | http://umpir.ump.edu.my/id/eprint/45105/ http://umpir.ump.edu.my/id/eprint/45105/1/Design%20and%20in-silico%20studies%20of%20abacavir%20analogues%20as%20Anti-DENV-2%20NS5.pdf |
| _version_ | 1848827253568307200 |
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| author | Roney, Miah Mohd Fadhlizil Fasihi, Mohd Aluwi |
| author_facet | Roney, Miah Mohd Fadhlizil Fasihi, Mohd Aluwi |
| author_sort | Roney, Miah |
| building | UMP Institutional Repository |
| collection | Online Access |
| description | Researchers have demonstrated substantial biological activity of the FDA-approved antiHIV drug "abacavir" against the cancer cell line and SARS-CoV-2. Using computational analysis, the most potent abacavir analogs were chosen in this investigation to find an anti-DENV inhibitor against the DENV-2 NS MTase. Twenty-four (24) compounds were collected through the SwissSimilarity program, and four of them were submitted to molecular docking research based on the similarity score (1.000 to 0.400). According to the studies, DB02947 has been identified as a lead molecule against DENV-2 NS5 MTase with a binding affinity of -7.4 kcal/mol and high druggability ratings. To find and discover a novel medicine to treat DENV, in vitro and in vivo experiments on DB02947 are advised to be conducted to ascertain its antiviral efficacy. |
| first_indexed | 2025-11-15T03:57:47Z |
| format | Article |
| id | ump-45105 |
| institution | Universiti Malaysia Pahang |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T03:57:47Z |
| publishDate | 2025 |
| publisher | AMG Transcend Association |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | ump-451052025-07-18T01:51:20Z http://umpir.ump.edu.my/id/eprint/45105/ Design and in-silico studies of abacavir analogues as Anti-DENV-2 NS5 methyltransferase Roney, Miah Mohd Fadhlizil Fasihi, Mohd Aluwi QH301 Biology RC Internal medicine RM Therapeutics. Pharmacology Researchers have demonstrated substantial biological activity of the FDA-approved antiHIV drug "abacavir" against the cancer cell line and SARS-CoV-2. Using computational analysis, the most potent abacavir analogs were chosen in this investigation to find an anti-DENV inhibitor against the DENV-2 NS MTase. Twenty-four (24) compounds were collected through the SwissSimilarity program, and four of them were submitted to molecular docking research based on the similarity score (1.000 to 0.400). According to the studies, DB02947 has been identified as a lead molecule against DENV-2 NS5 MTase with a binding affinity of -7.4 kcal/mol and high druggability ratings. To find and discover a novel medicine to treat DENV, in vitro and in vivo experiments on DB02947 are advised to be conducted to ascertain its antiviral efficacy. AMG Transcend Association 2025 Article PeerReviewed pdf en cc_by_4 http://umpir.ump.edu.my/id/eprint/45105/1/Design%20and%20in-silico%20studies%20of%20abacavir%20analogues%20as%20Anti-DENV-2%20NS5.pdf Roney, Miah and Mohd Fadhlizil Fasihi, Mohd Aluwi (2025) Design and in-silico studies of abacavir analogues as Anti-DENV-2 NS5 methyltransferase. Letters in Applied NanoBioScience, 14 (2). pp. 1-10. ISSN 2284-6808. (Published) https://nanobioletters.com/wp-content/lianbs/2025/02/LIANBS142.084.pdf https://nanobioletters.com/wp-content/lianbs/2025/02/LIANBS142.084.pdf |
| spellingShingle | QH301 Biology RC Internal medicine RM Therapeutics. Pharmacology Roney, Miah Mohd Fadhlizil Fasihi, Mohd Aluwi Design and in-silico studies of abacavir analogues as Anti-DENV-2 NS5 methyltransferase |
| title | Design and in-silico studies of abacavir analogues as Anti-DENV-2 NS5 methyltransferase |
| title_full | Design and in-silico studies of abacavir analogues as Anti-DENV-2 NS5 methyltransferase |
| title_fullStr | Design and in-silico studies of abacavir analogues as Anti-DENV-2 NS5 methyltransferase |
| title_full_unstemmed | Design and in-silico studies of abacavir analogues as Anti-DENV-2 NS5 methyltransferase |
| title_short | Design and in-silico studies of abacavir analogues as Anti-DENV-2 NS5 methyltransferase |
| title_sort | design and in-silico studies of abacavir analogues as anti-denv-2 ns5 methyltransferase |
| topic | QH301 Biology RC Internal medicine RM Therapeutics. Pharmacology |
| url | http://umpir.ump.edu.my/id/eprint/45105/ http://umpir.ump.edu.my/id/eprint/45105/ http://umpir.ump.edu.my/id/eprint/45105/ http://umpir.ump.edu.my/id/eprint/45105/1/Design%20and%20in-silico%20studies%20of%20abacavir%20analogues%20as%20Anti-DENV-2%20NS5.pdf |