Selected article for: "GTP guanosine triphosphate and guanosine triphosphate"
Author: Powers, Chelsea N.; Setzer, William N.
Title: An In-Silico Investigation of Phytochemicals as Antiviral Agents Against Dengue Fever
  • Document date: 2016_8_23
    • ID: q7thhtg3_33
    Snippet: Like DENV MTase, DENV RdRp has a very large binding cavity (ca. 3000 Ã… 3 ), so there are several sites available for docking. Eight phytochemical ligands from our docking analysis showed excellent docking energies to DENV RdRp ( Table 4 ). These ligands meet the rule-of-five criteria for drug likeness and have significantly lower (more exothermic) docking energies than the co-crystallized ligands guanosine 5 -triphosphate (GTP) [29] or 5-{[(4chl.....
    Document: Like DENV MTase, DENV RdRp has a very large binding cavity (ca. 3000 Ã… 3 ), so there are several sites available for docking. Eight phytochemical ligands from our docking analysis showed excellent docking energies to DENV RdRp ( Table 4 ). These ligands meet the rule-of-five criteria for drug likeness and have significantly lower (more exothermic) docking energies than the co-crystallized ligands guanosine 5 -triphosphate (GTP) [29] or 5-{[(4chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3carboxylic acid (VWS) [30] . Four of the strongly docking ligands docked preferentially at the GTP site of DENV RdRp, dimethylisoborreverine, drummondin D, flinderole B, and pungiolide A. The other four ligands docked preferentially at sites removed from either the GTP binding site or the VWS site. Flinderole A and 4,6-dibenzoyl-2-[phenylhydroxymethyl]-3(2H)-benzofuranone preferentially docked in a hydrophobic pocket surrounded by Trp302, Phe354, Val358, Val577, Val579, and Gly599. Neosilyhermin B and kanzonol Y docked preferentially in a hydrophobic pocked formed by Ala406, Ala407, Asn492, Glu507, Val603, Tyr606, and Ile797.

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