Docking and ADMET Study of Ar-Turmerone: Emerging Scaffold for Acetylcholine Esterase Inhibition and Antidiabetic Target

Article Type:
Research/Original Article (دارای رتبه معتبر)
In the present scenario of eco-preservation and eco-safe utilization, researchers globally have been attracted to the utilization of raw and sustainable products having significant therapeutic potential that allow safety, modality, and biological activeness with environmental compatibility. Ar-turmerone has various pharmacological actions, including antidepressant, antiepileptic, anti-dermatophyte, antivenom, anticancer, antiplatelet activity, etc. In the present work, we investigated Ar-Turmerone (Ar-Tume), one of the chief phytoconstituents present in Curcuma longa for human anticholinesterase (AChE) inhibitor (4PQE) and human salivary alpha-Amylase dimer (1XV8) hydrolase inhibitor as a natural product-based emerging scaffold. Our study reveals that the selected compound Ar-Tume showed remarked biological, ADMET profiling, and superior docking scores/negative binding energies (-7.9 against 4PQE and -6.7 against 1XV8) concerning the reference drugs, which attributed to the strong hydrogen-bonding interactions both towards both anti-Alzheimers and antidiabetic capabilities.
Journal of Applied Organometallic Chemistry, Volume:3 Issue: 1, Jan 2023
52 to 60  
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