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Computational Approaches for the Discovery of Novel Hepatitis C Virus NS3/4A and NS5B Inhibitors

Computational Approaches for the Discovery of Novel Hepatitis C Virus NS3/4A and NS5B Inhibitors

Khac-Minh Thai, Quoc-Hiep Dong, Thi-Thanh-Lan Nguyen, Duy-Phong Le, Minh-Tri Le, Thanh-Dao Tran
Copyright: © 2017 |Pages: 37
ISBN13: 9781522505495|ISBN10: 1522505490|EISBN13: 9781522506386
DOI: 10.4018/978-1-5225-0549-5.ch017
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MLA

Thai, Khac-Minh, et al. "Computational Approaches for the Discovery of Novel Hepatitis C Virus NS3/4A and NS5B Inhibitors." Oncology: Breakthroughs in Research and Practice, edited by Information Resources Management Association, IGI Global, 2017, pp. 482-518. https://doi.org/10.4018/978-1-5225-0549-5.ch017

APA

Thai, K., Dong, Q., Nguyen, T., Le, D., Le, M., & Tran, T. (2017). Computational Approaches for the Discovery of Novel Hepatitis C Virus NS3/4A and NS5B Inhibitors. In I. Management Association (Ed.), Oncology: Breakthroughs in Research and Practice (pp. 482-518). IGI Global. https://doi.org/10.4018/978-1-5225-0549-5.ch017

Chicago

Thai, Khac-Minh, et al. "Computational Approaches for the Discovery of Novel Hepatitis C Virus NS3/4A and NS5B Inhibitors." In Oncology: Breakthroughs in Research and Practice, edited by Information Resources Management Association, 482-518. Hershey, PA: IGI Global, 2017. https://doi.org/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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