Prediction of binding energies/interactions between newly designed antidiabetic molecules and different target proteins
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Answer:In a search for more effective anti-diabetic treatment, we first aimed to work on the hypothesis that PPAR a,b/d,g receptors agonism must
provide additive and positive synergistic pharmacology .A series of compounds containing thiazole/oxazole heterocycles were designed
varying degrees of affinity and potency that selectively modulate the activities of all three peroxisome proliferator-activated receptors PPAR
a, PPAR b/d and PPAR g for exhibiting anti-diabetic activity through molecular docking by using two different docking tools like ARGUS
LAB 4.0 and GLIDE 9.1 . During the course of our research, we designed four new chemical templates may bind into the active site of three
different subtypes of like PPAR alpha-3V9V, 3FEJ PPAR beta-3DY6, 3GZ9:PPAR gamma-3KDU, 3FEI showing important short contacts with
the Peroxisome proliferator-activated receptor a ,b ,g residues: Tyr 473, His 449, Ser 289, His 323; Tyr 464, His 440, Ser 280 and Tyr 314. The
molecular docking studies revealed that the distances between the acidic group and the linker, when a ligand was complexed with PPAR-a,b/
d,g proteins, are important for the potent antidiabetic activity. After comparing the predicted activities, docking scores and crash values for
the screened molecules by the filters, all the ligands(1-4) as best partial agonists of NCEs will be selected for synthesis in future as potent
antidiabetic agents.
KEYWORDS: Design, Molecular Docking, Argus lab 4.0,Glide 9.1, PPAR a ,b ,g receptors ,Anti- diabetic activity
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