Detailed Computational Study of the Active Site of the Hepatitis C Viral RNA Polymerase to Aid Novel Drug Design was written by Barakat, Khaled H.; Law, John; Prunotto, Alessio; Magee, Wendy C.; Evans, David H.; Tyrrell, D. Lorne; Tuszynski, Jack; Houghton, Michael. And the article was included in Journal of Chemical Information and Modeling on November 25,2013.Computed Properties of C9H12FN3O4 The following contents are mentioned in the article:
The hepatitis C virus (HCV) RNA polymerase, NS5B, is a leading target for novel and selective HCV drug design. The enzyme has been the subject of intensive drug discovery aimed at developing direct acting antiviral (DAA) agents that inhibit its activity and hence prevent the virus from replicating its genome. In this study, we focus on one class of NS5B inhibitors, namely nucleos-(t)-ide mimetics. Forty-one distinct nucleotide structures have been modeled within the active site of NS5B for the six major HCV genotypes. Our comprehensive modeling protocol employed 287 different mol. dynamics simulations combined with the mol. mechanics/Poisson-Boltzmann surface area (MM-PBSA) methodol. to rank and analyze these structures for all genotypes. The binding interactions of the individual compounds have been investigated and reduced to the at. level. The present study significantly refines our understanding of the mode of action of NS5B-nucleotide-inhibitors, identifies the key structural elements necessary for their activity, and implements the tools for ranking the potential of addnl. much needed novel inhibitors of NS5B. This study involved multiple reactions and reactants, such as 4-Amino-1-((2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one (cas: 56632-83-8Computed Properties of C9H12FN3O4).
4-Amino-1-((2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one (cas: 56632-83-8) belongs to pyrimidine derivatives. The pyrimidine nitrogenous bases are derived from the organic compound pyrimidine through the addition of various functional groups. We all know its importance to life – pyrimidine and purine bases are included in the structure of DNA and RNA.Computed Properties of C9H12FN3O4
56632-83-8;4-Amino-1-((2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one;The future of 56632-83-8;New trend of C9H12FN3O4;function of 56632-83-8