A virtual screening approach for identifying plants with anti H5N1 neuraminidase activity
Recent outbreaks of highly pathogenic and occasional drug-resistant influenza strains have highlighted the need to develop novel anti-influenza therapeutics. Here, we report computational and experimental efforts to identify influenza neuraminidase inhibitors from among the 3000 natural compounds in...
| Main Authors: | , , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
ACS Publications
2015
|
| Online Access: | http://psasir.upm.edu.my/id/eprint/43627/ http://psasir.upm.edu.my/id/eprint/43627/1/123.pdf |
| _version_ | 1848850278757957632 |
|---|---|
| author | Khairul Ikram, Nur Kusaira Durrant, Jacob D. Muchtaridi, M. Zalaludin, Ayunni Salihah Purwitasari, Neny Mohamed, Nornisah Abdul Rahim, Aisyah Saad Chan, Kit Lam Mohd Yahaya, Normi Abd Rahman, Noorsaadah Amaro, Rommie E. A. Wahab, Habibah |
| author_facet | Khairul Ikram, Nur Kusaira Durrant, Jacob D. Muchtaridi, M. Zalaludin, Ayunni Salihah Purwitasari, Neny Mohamed, Nornisah Abdul Rahim, Aisyah Saad Chan, Kit Lam Mohd Yahaya, Normi Abd Rahman, Noorsaadah Amaro, Rommie E. A. Wahab, Habibah |
| author_sort | Khairul Ikram, Nur Kusaira |
| building | UPM Institutional 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 report computational and experimental efforts to identify influenza neuraminidase inhibitors from among the 3000 natural compounds in the Malaysian-Plants Natural-Product (NADI) database. These 3000 compounds were first docked into the neuraminidase active site. The five plants with the largest number of top predicted ligands were selected for experimental evaluation. Twelve specific compounds isolated from these five plants were shown to inhibit neuraminidase, including two compounds with IC50 values less than 92 μM. Furthermore, four of the 12 isolated compounds had also been identified in the top 100 compounds from the virtual screen. Together, these results suggest an effective new approach for identifying bioactive plant species that will further the identification of new pharmacologically active compounds from diverse natural-product resources. |
| first_indexed | 2025-11-15T10:03:45Z |
| format | Article |
| id | upm-43627 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T10:03:45Z |
| publishDate | 2015 |
| publisher | ACS Publications |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-436272016-07-22T03:34:22Z http://psasir.upm.edu.my/id/eprint/43627/ A virtual screening approach for identifying plants with anti H5N1 neuraminidase activity Khairul Ikram, Nur Kusaira Durrant, Jacob D. Muchtaridi, M. Zalaludin, Ayunni Salihah Purwitasari, Neny Mohamed, Nornisah Abdul Rahim, Aisyah Saad Chan, Kit Lam Mohd Yahaya, Normi Abd Rahman, Noorsaadah Amaro, Rommie E. A. Wahab, Habibah Recent outbreaks of highly pathogenic and occasional drug-resistant influenza strains have highlighted the need to develop novel anti-influenza therapeutics. Here, we report computational and experimental efforts to identify influenza neuraminidase inhibitors from among the 3000 natural compounds in the Malaysian-Plants Natural-Product (NADI) database. These 3000 compounds were first docked into the neuraminidase active site. The five plants with the largest number of top predicted ligands were selected for experimental evaluation. Twelve specific compounds isolated from these five plants were shown to inhibit neuraminidase, including two compounds with IC50 values less than 92 μM. Furthermore, four of the 12 isolated compounds had also been identified in the top 100 compounds from the virtual screen. Together, these results suggest an effective new approach for identifying bioactive plant species that will further the identification of new pharmacologically active compounds from diverse natural-product resources. ACS Publications 2015 Article PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/43627/1/123.pdf Khairul Ikram, Nur Kusaira and Durrant, Jacob D. and Muchtaridi, M. and Zalaludin, Ayunni Salihah and Purwitasari, Neny and Mohamed, Nornisah and Abdul Rahim, Aisyah Saad and Chan, Kit Lam and Mohd Yahaya, Normi and Abd Rahman, Noorsaadah and Amaro, Rommie E. and A. Wahab, Habibah (2015) A virtual screening approach for identifying plants with anti H5N1 neuraminidase activity. Journal of Chemical Information and Modeling, 55 (2). pp. 308-316. ISSN 1549-9596; ESSN: 1549-960X http://pubs.acs.org/doi/10.1021/ci500405g 10.1021/ci500405g |
| spellingShingle | Khairul Ikram, Nur Kusaira Durrant, Jacob D. Muchtaridi, M. Zalaludin, Ayunni Salihah Purwitasari, Neny Mohamed, Nornisah Abdul Rahim, Aisyah Saad Chan, Kit Lam Mohd Yahaya, Normi Abd Rahman, Noorsaadah Amaro, Rommie E. A. Wahab, Habibah A virtual screening approach for identifying plants with anti H5N1 neuraminidase activity |
| title | A virtual screening approach for identifying plants with anti H5N1 neuraminidase activity |
| title_full | A virtual screening approach for identifying plants with anti H5N1 neuraminidase activity |
| title_fullStr | A virtual screening approach for identifying plants with anti H5N1 neuraminidase activity |
| title_full_unstemmed | A virtual screening approach for identifying plants with anti H5N1 neuraminidase activity |
| title_short | A virtual screening approach for identifying plants with anti H5N1 neuraminidase activity |
| title_sort | virtual screening approach for identifying plants with anti h5n1 neuraminidase activity |
| url | http://psasir.upm.edu.my/id/eprint/43627/ http://psasir.upm.edu.my/id/eprint/43627/ http://psasir.upm.edu.my/id/eprint/43627/ http://psasir.upm.edu.my/id/eprint/43627/1/123.pdf |