Compounds with 1, 3, 4-oxadiazole and azinane appendages to evaluate enzymes inhibition applications supported by docking and BSA binding
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Date Uploaded:
26 November 2022
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The current research was designed for selective green synthesis of N-
(substituted)-2-(5-(1-(4-nitrophenylsulfonyl)piperidin-4-yl)-1,3,4-oxadiazol-2-ylthio)
acetamide hybrids and their pharmacological applications to overcome the enzymatic diseases. Environment friendly sodium hydride as an activator was employed to catalyze the reaction for the synthesis of target compounds. Structural
characterization was performed using spectroscopic techniques (1
H-NMR, 13C-NMR,
IR, and EI-MS). All of the synthesized compounds were screened for acetylcholinesterase (AChE) and urease inhibition potential. Three compounds, 6a, 6k, and 6p,
were found to be the best inhibitors of AChE enzyme and the whole array of compounds showed urease inhibition potential even better than the reference. Eserine
was the reference standard for AChE inhibition and thiourea for urease inhibition.
The computational and BSA binding studies were performed to explore the binding
modes and interaction between synthesized compounds and respective enzymes.
Molecular docking studies explained the presence of some hydrophobic interactions
and have good correlation with calculated free energy of binding (DG binding). The
finding of these new unique compounds having high potential to inhibit the activity
of urease enzyme as compared to standard showing the prospective to replace the
existing drugs and surprisingly effective addition of highly active drug discovery in
the field of pharmacology against described enzyme.
