2018
DOI: 10.1186/s12868-018-0472-6
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Biaryl scaffold-focused virtual screening for anti-aggregatory and neuroprotective effects in Alzheimer’s disease

Abstract: BackgroundAlzheimer’s disease (AD) is a primary cause of dementia in ageing population affecting more than 35 million people around the globe. It is a chronic neurodegenerative disease caused by defected folding and aggregation of amyloid beta (Aβ) protein. Aβ is formed by the cleavage of membrane embedded amyloid precursor protein (APP) by using enzyme ‘transmembrane aspartyl protease, β-secretase’. Inhibition of β-secretase is a viable strategy to prevent neurotoxicity in AD. Another strategy in the treatmen… Show more

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Cited by 26 publications
(11 citation statements)
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“…The UMB physicochemical and pharmacokinetic analysis was determined using in silico approaches [ 39 , 40 ]. The UMB showed promising physicochemical properties such as logP, water-solubility, lipid solubility, and drug likeness behavior.…”
Section: Resultsmentioning
confidence: 99%
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“…The UMB physicochemical and pharmacokinetic analysis was determined using in silico approaches [ 39 , 40 ]. The UMB showed promising physicochemical properties such as logP, water-solubility, lipid solubility, and drug likeness behavior.…”
Section: Resultsmentioning
confidence: 99%
“…The ligand was prepared using Chemdraw_14.0 and saved as PDB format. The results were visualized using discovery studio visulaizer_16 and protein ligand interaction profiler online server [ 39 , 40 ].…”
Section: Methodsmentioning
confidence: 99%
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“…In the analysis, carvacrol had a higher docking score than the other structures used as ligands (Carvacrol > Thymol > p-cymene), showing ΔG of -6.64 with E20 and -5.70 with NAG, and the other molecules, values not too far apart. According to literature reports the binding energy of Donepezilla, an AD drug co-crystallized in the protein struc-ture, is around -11.0 [43,44]. Although the scores of phytoconstituents did not exceed the values of Donepezil, they show interactive potential with AchE.…”
Section: Grooming Numbermentioning
confidence: 99%