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Title: | Computer-aided identification of a series of novel ligands showing high potency as hepatitis C virus NS3/4A protease inhibitors |
Authors: | Ejeh, Stephen |
Participants: | Uzairu, Adamu Shallangwa, Gideon Adamu Abechi, Stephen E. |
Issue Date: | 2021 |
Series/Report no.: | Bulletin of the National Research Centre, Volume 45 (2021), Article number: 3 |
Abstract: | The model obtained by in-silico method have the following statistical records, coefficient of determination (r2) of 0.7704, cross-validation (q2LOO = 0.6914); external test set (r2(pred) = 0.7049) and Y-randomization assessment (cR2p = 0.7025). The results from the model were used to identify 12 new potential human HCV NS3/4A protease inhibitors, and it was observed that the identified molecule is well-fixed when docked with the receptor and was found to have the lowest binding energy of − 10.7, compared to approved direct-acting antiviral agents (Telaprevir, Simeprevir, and Voxilaprevir) with − 9.5, − 10.0, − 10.5 binding energy, respectively. |
URI: | http://tailieuso.tlu.edu.vn/handle/DHTL/12296 |
Source: | https://link.springer.com/article/10.1186/s42269-020-00467-w |
ISSN: | 2522-8307 |
Appears in Collections: | Tài liệu mở |
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