Computational analysis of De Novo evolution of Hepatitis C virus NS5B polymerase inhibitors

P. O Yuan Chen, Wei Tse Hsu, Mien D E Jhuo, Che Yen Ou, Tzu Hurng Cheng, Tzu Ching Shih, Chieh Hsi Wu, Rick Sai Chuan Wu, T. E Chun Hsia, Jing Gung Chung

研究成果: 雜誌貢獻文章

1 引文 斯高帕斯(Scopus)

摘要

HCV (Hepatitis C virus) that causes chronic liver disease. HCV NS5B RNA-dependent RNA polymerase (RbRp) and NS3 protease are able to affect virtual replication of genes. Computer-aided drug design (CADD) aims at designing new molecules with pharmacological activity. In this study, we used the Discovery Studio 2.0 program and the scoring function to estimate the Dock Score, piecewise linear potential 1 (PLP1), piecewise linear potential 2 (PLP2), and potential of mean force (PMF) score of novel compounds. In this way, novel compounds with "de novo evolution" can be found. Using the the pharmacophore features that are near the receptor pocket and the score functions to calculate scores for the ligand-receptor interaction, the new ligands were selected, developed and virtually placed in the binding site of the receptor. A new compound, EVO12, gave the best score, indicating that it may be an efficient polymerase inhibitor of HCV NS5B.

原文英語
頁(從 - 到)219-228
頁數10
期刊In Vivo
25
發行號2
出版狀態已發佈 - 三月 2011
對外發佈Yes

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)
  • Pharmacology

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    Chen, P. O. Y., Hsu, W. T., Jhuo, M. D. E., Ou, C. Y., Cheng, T. H., Shih, T. C., Wu, C. H., Wu, R. S. C., Hsia, T. E. C., & Chung, J. G. (2011). Computational analysis of De Novo evolution of Hepatitis C virus NS5B polymerase inhibitors. In Vivo, 25(2), 219-228.