Zarenezhad, Elham; Montazer, Mohammad Nazari; Tabatabaee, Masoumeh; Irajie, Cambyz; Iraji, Aida published the artcile< New solid phase methodology for the synthesis of biscoumarin derivatives: experimental and in silico approaches>, Application In Synthesis of 56724-03-9, the main research area is biscoumarin derivative synthesis solid phase methodol silico approach; Biscoumarin; MM-GBSA; MoO3-nanoparticle; Molecular dynamics simulations.
The simple and greener one-pot approach for the synthesis of biscoumarin derivatives using catalytic amounts of nano-MoO3 catalyst under mortar-pestle grinding was described. The use of non-toxic and mild catalyst, cost-effectiveness, ordinary grinding, and good to the excellent yield of the final product makes this procedure a more attractive pathway for the synthesis of biol. remarkable pharmacophores. Accordingly, biscoumarin derivatives were successfully extended in the developed protocols. Next, a computational investigation was performed to identify the potential biol. targets of this set of compounds In this case, first, a similarity search on different virtual libraries was performed to find an ideal biol. target for these derivatives Results showed that the synthesized derivatives can be α-glucosidase inhibitors. In another step, mol. docking studies were carried out against human lysosomal acid-alpha-glucosidase (PDB ID: 5NN8) to determine the detailed binding modes and critical interactions with the proposed target. In silico assessments showed the gold score value in the range of 17.56 to 29.49. Addnl., mol. dynamic simulations and the MM-GBSA method of the most active derivative against α-glucosidase were conducted to study the behavior of selected compounds in the biol. system. Ligand 1 stabilized after around 30 ns and participated in various interactions with Trp481, Asp518, Asp616, His674, Phe649, and Leu677 residues.
BMC Chemistry published new progress about Bond angle. 56724-03-9 belongs to class ethers-buliding-blocks, and the molecular formula is C9H10O2, Application In Synthesis of 56724-03-9.
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem