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http://hdl.handle.net/10397/90272
| Title: | Design, synthesis, biological evaluation and in silico studies of pyrazole‐based NH₂‐acyl oseltamivir analogues as potent neuraminidase inhibitors | Authors: | Ye, J Lin, L Xu, J Chan, PKS Yang, X Ma, C |
Issue Date: | Apr-2021 | Source: | Pharmaceuticals, Apr. 2021, v. 14, no. 4, 371 | Abstract: | Oseltamivir represents one of the most successful neuraminidase (NA) inhibitors in the current anti‐influenza therapy. The 150‐cavity of NA was identified as an additional binding pocket, and novel NA inhibitors have been designed to occupy the 150‐cavity based on the structure information of oseltamivir carboxylate (OC) in complex with NA. In this study, a series of C‐5‐NH2‐acyl derivatives of OC containing the pyrazole moiety were synthesized. Several derivatives exhibited substantial inhibitory activity against NA. Moreover, in silico ADME evaluation indicated that the derivatives were drug‐like with higher oral absorption rates and greater cell permeability than OC. Additionally, molecular docking studies revealed that the derivatives interacted with both the NA enzyme active site and 150‐cavity as expected. The results provided useful information for further structural optimization of OC. | Keywords: | 150‐cavity Influenza virus Neuraminidase inhibitor Oseltamivir derivatives Pyrazole |
Publisher: | MDPI AG | Journal: | Pharmaceuticals | EISSN: | 1424-8247 | DOI: | 10.3390/ph14040371 | Rights: | © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/). The following publication Ye, J., Lin, L., Xu, J., Chan, P. K. S., Yang, X., & Ma, C. (2021). Design, Synthesis, Biological Evaluation and In Silico Studies of Pyrazole-Based NH2-Acyl Oseltamivir Analogues as Potent Neuraminidase Inhibitors. Pharmaceuticals, 14(4), 371 is available at https://doi.org/10.3390/ph14040371 |
| Appears in Collections: | Journal/Magazine Article |
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|---|---|---|---|---|
| pharmaceuticals-14-00371.pdf | 8.9 MB | Adobe PDF | View/Open |
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