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- W3017796463 abstract "Abstract A series of molecular hybrids based on pyrazoline and 1,2,3-triazole pharmacophores were designed and synthesized as antidiabetic agents. The structures of all the derivatives were confirmed using 1H NMR, 13C NMR and HRMS. Moreover, the structure of one of the intermediate precursor was confirmed using single crystal X-ray diffraction. The anti-diabetic potential of all the synthesized compounds was explored in terms of α-glucosidase inhibition studies. All the compounds exhibited remarkable inhibition of α-glucosidase. The inhibition of enzyme by compound TPZ2 (IC50 = 41.29 ± 0.123) and TPZ8 (IC50 = 47.94 ± 0.246) was found to be more promising as compared to the reference drug i.e., Acarbose (IC50 = 60.68 ± 0.123). The inhibition of α-glucosidase was further supported by in silico docking studies. In order to explore the most favorable binding interactions the binding pose of lowest energy was then subjected to molecular dynamics studies. Both the ligands have reasonable interactions with the protein active site with average interaction energy of −270.88 kcal/mol and −273.90 kcal/mol for TPZ8 and TPZ2, respectively." @default.
- W3017796463 created "2020-05-01" @default.
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- W3017796463 date "2020-09-01" @default.
- W3017796463 modified "2023-10-16" @default.
- W3017796463 title "Synthesis, characterization, α-glucosidase inhibition and molecular modeling studies of some pyrazoline-1H-1,2,3-triazole hybrids" @default.
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- W3017796463 doi "https://doi.org/10.1016/j.molstruc.2020.128253" @default.
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