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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
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