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Computational Approaches for the Discovery of Novel Hepatitis C Virus NS3/4A and NS5B Inhibitors
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Author(s): Khac-Minh Thai (University of Medicine and Pharmacy at HCMC, Vietnam), Quoc-Hiep Dong (University of Medicine and Pharmacy at HCMC, Vietnam), Thi-Thanh-Lan Nguyen (University of Medicine and Pharmacy at HCMC, Vietnam), Duy-Phong Le (University of Medicine and Pharmacy at HCMC, Vietnam), Minh-Tri Le (University of Medicine and Pharmacy at HCMC, Vietnam)and Thanh-Dao Tran (University of Medicine and Pharmacy at HCMC, Vietnam)
Copyright: 2017
Pages: 37
Source title:
Oncology: Breakthroughs in Research and Practice
Source Author(s)/Editor(s): Information Resources Management Association (USA)
DOI: 10.4018/978-1-5225-0549-5.ch017
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Abstract
Nonstructural 5B (NS5B) polymerase and Nonstructural 3/4A (NS3/4A) protease have proven to be promising targets for the development of anti-HCV (Hepatitis C Virus) agents. The NS5B polymerase is of paramount importance in HCV viral replication; therefore, employing NS5B inhibitors was considered an effective way for the treatment of HCV. Identifying inhibitors against NS3/4A serine protease represents another attractive approach applied in anti-HCV drug discovery, which is evidenced by its crucial role of in the biogenesis of the viral replication activity. In this chapter, many different computational approaches including Quantitative Structure-Activity Relationship (QSAR) and virtual screening in anti-HCV drug discovery were considered and discussed in detail. Virtual Screening (VS) techniques, including ligand-based and structure-based, and QSAR have been utilized for the discovery of NS5B inhibitors. Moreover, using various in silico protocols and workflows, a number of studies have been conducted with an aim of identifying potential NS3/4A blockage agents.
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