Structure/activity virtual screening and in vitro testing of small molecule inhibitors of 8-hydroxy-5-deazaflavin:NADPH oxidoreductase from gut methanogenic bacteria was written by Cuccioloni, Massimiliano;Bonfili, Laura;Cecarini, Valentina;Cocchioni, Filippo;Petrelli, Dezemona;Crotti, Elena;Zanchi, Raffaella;Eleuteri, Anna Maria;Angeletti, Mauro. And the article was included in Scientific Reports in 2020.HPLC of Formula: 604-69-3 The following contents are mentioned in the article:
Virtual screening techniques and in vitro binding/inhibitory assays were used to search within a set of more than 8,000 naturally occurring small ligands for candidate inhibitors of 8-hydroxy-5-deazaflavin:NADPH oxidoreductase (FNO) from Methanobrevibacter smithii, the enzyme that catalyzes the bidirectional electron transfer between NADP+ and F420H2 during the intestinal production of CH4 from CO2. In silico screening using mol. docking classified the ligand-enzyme complexes in the range between – 4.9 and – 10.5 kcal/mol. Mol. flexibility, the number of H-bond acceptors and donors, the extent of hydrophobic interactions, and the exposure to the solvent were the major discriminants in determining the affinity of the ligands for FNO. In vitro studies on a group of these ligands selected from the most populated/representative clusters provided quant. kinetic, equilibrium, and structural information on ligands behavior, in optimal agreement with the predictive computational results. This study involved multiple reactions and reactants, such as (2S,3R,4S,5R,6R)-6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate (cas: 604-69-3HPLC of Formula: 604-69-3).
(2S,3R,4S,5R,6R)-6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate (cas: 604-69-3) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.HPLC of Formula: 604-69-3
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics