Molecular Modeling and Computer-Designing for New Compounds Starting From Thiazolidinedione Molecule as Anti-Hyperglycemics
DOI:
https://doi.org/10.37285/ijpsn.2021.14.1.2Abstract
In the quest for novel PPAR-γ agonists as putative drugs for the treatment of type 2 diabetes, a new test set molecules were proposed as bioisosteric analogues to the anti-diabetic thiazolidine-2, 5-diones (TZDs). Virtual screening fitting study of these new molecules with the generated discovery studio (DS) common feature PPAR-γ agonist's hypothesis has predicted that most of these are active as PPAR-γ agonist and hence they are as antidiabetic-type 2 agents. Furthermore, molecular docking virtual screening for these active compounds, with the binding site of the PPAR-γ enzyme, revealed that the 2-pyrazolin-5-one and pyrazolidine-3,5-dione derivatives have higher or similar docking scores like that of the rosiglitazone. Also, the same docking study revealed that these compounds have the same binding site. This predicted that the designed proposed new molecules are considered PPAR-γ agonists active, and hence they are recommended to be synthesized as potential anti-diabetic type-2 agents.
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Keywords:
Imidazolidine-2,4-dione, virtual screening, molecular design, PPAR-γ agonists
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