Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals in a one-pot relay manner. In an article, author is El-Helby, Abdel-Ghany A., once mentioned the application of 103-36-6, Name is Ethyl cinnamate, molecular formula is C11H12O2, molecular weight is 176.21, MDL number is MFCD00009189, category is phthalazines. Now introduce a scientific discovery about this category, Computed Properties of C11H12O2.
Design, synthesis, in silico ADMET profile and GABA-A docking of novel phthalazines as potent anticonvulsants
A new series of 2-substituted-2,3-dihydrophthalazine-1,4-diones (2 9) were designed and synthesized to evaluate their anticonvulsant activity. The neurotoxicity was assessed using the rotarod test. Molecular docking was performed for the synthesized compounds to assess their binding affinities as -aminobutyric acid A (GABA-A) receptor agonists as a possible mechanism of their anticonvulsant action, to rationalize their anticonvulsant activity in a qualitative way. The data obtained from the molecular modeling was strongly matched with that obtained from the biological screening, which revealed that compounds 5(a), 9(b), and 9(h) showed the highest binding affinities toward the GABA-A receptor and also showed the highest anticonvulsant activities with relative potencies of 1.66, 1.63, and 1.61, respectively, compared with diazepam. The most active compounds 5(a), 9(b), and 9(h) were further tested against maximal electroshock seizures. Compounds 5(a) and 9(b) showed 100% protection at a dose level of 125 mu g/kg, while compound 9(h) exhibited 83.33% protection at the same dose level. A GABA enzymatic assay was performed for these highly active compounds to confirm the obtained results and to explain the possible mechanism for their anticonvulsant action. These agents exerted low neurotoxicity and a high safety margin compared with valproate as a reference drug. Most of our designed compounds exhibited a good ADMET profile.
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Reference:
Phthalazine – Wikipedia,
,Phthalazine | C8H6N2 – PubChem