Novel tacrine and hesperetin analogues: design, molecular docking and in silico adme studies to identify potential acetyl choline esterase inhibitors for alzheimer’s disease
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Date
2020
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Publisher
Ankara Üniversitesi
Abstract
Objective: Present investigationis aimed to design and identify new potential molecules to treat Alzheimer’s
disease from the Tacrine and Hesperetin structures via molecular modification. Acetyl cholinesterase (AChE)
enzyme was selected as target, since inhibitors of AChE were successful in the management of dementia and
alleviation of other symptoms.
Material and Method: In this study, two series of new Tacrine (T1-T9) and Hesperetin (H1-H9)derivatives
on the basis of the structural characteristics of acetyl cholinesterase (AChE) inhibitors were designed and
screened to identify potential analogues as Anti-Alzheimerdrug on the AChE (PDB ID:1DX4) using GLIDE
employing extra-precision docking. The docking results (Glide score, XPscore, docking score and binding
interactions) were compared with standard drug, Tacrine.
Result and Discussion: From the docking results it was found that T9 showed highest docking score among
the designed compounds. The ADME properties also predicted using Qikprop application, from the above
studies’ potential analogues with highest AChE inhibition and excellent pharmacokinetic properties were
identified.
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Keywords
Acetylcholine esterase inhibitors (AChE), Alzheimer’s disease, Glide, Alzheimer hastalığı, Asetilkolinesteraz inhibitörleri (AChE)