Docking and ADMET Study of Ar-Turmerone: Emerging Scaffold for Acetylcholine Esterase Inhibition and Antidiabetic Target
نویسندگان
1 Department of Natural and Applied Sciences, School of Science and Technology, Glocal University, Mirzapur Pole, Saharanpur, Uttar Pradesh 247121, India
2 Department of Applied Science, Dr. K. N. Modi University, Tonk, Rajasthan 304021, India
3 CSIR-CBRI Roorkee, Uttarakhand 247667, India
4 Department of Natural and Applied Sciences, School of Science and Technology, Glocal University, Mirzapur Pole, Saharanpur, Uttar Pradesh 247121, India
5 School of Pharmacy, Glocal University, Mirzapur Pole, Saharanpur, Uttar Pradesh 247121 India
6 Division of Chemistry, Department of Basic Sciences, School of Basic and Applied Sciences, Galgotias University, Greater Noida, Uttar Pradesh 203201, India
doi
10.22034/jaoc.2023.384164.1070چکیده
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.
