SINTESIS DAN MOLECULAR DOCKING SENYAWA (E)-7-(2-KLOROBENZILIDEN)- 3-(2-KLOROFENIL)-3,3a,4,5,6,7-HEKSAHIDRO-2H-PIRAZOLO[4,3-c]PIRIDIN-2- KARBOTIOAMIDA SEBAGAI ANTIDIABETES
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Date
2022-06
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Elfitra
Abstract
Pyrazoline is a 5-heterocyclic compound with two nitrogen atoms known as an azole group
which has various bioactivities, such as antidiabetic, antimicrobial, antioxidant and anticancer.
For further development, pyrazoline (E)-7-(2-chlorobenzyliden)-3-(2-chlorophenyl)-3,3a,4,5,6,7-
hexahydro-2H-pyrazolo[4,3-c]pyridine-2-carbotioamide was synthesized through Claisent-
Schmidt condensation reaction between chloro-substituted curcumin with thiosemicarbazide and
tested for antidiabetic bioactivity. The structure of the synthesized compound was confirmed by
characterization using UV, FTIR, 1H-NMR and HRMS spectroscopy. Pyrazoline was tested for
their antidiabetic activity through molecular docking and in vitro studies. Molecular docking
studies was performed on the crystal structure of human lysosomal α-glucosidase (PDB ID:
5NN5) and compared it with acarbose as a positive control. The activity of the PZL-2Cl-KT
compound was good activity in inhibiting the α-glucosidase enzyme, with an IC50 value of 83,93
μg/mL. However, it was confirmed by molecular docking studies was less good activity because
that it only has one hydrogen bond interaction in common with acarbose, that is with the amino
acid Asp518 and the bond free energy is -14.1723 kcal/mol compared to acarbose which is -
16.4969 kcal/mol.
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Keywords
Antidiabetic, curcumin, docking, in vitro, pyrazoline
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