The effects of fluorine substitution on the chemical properties and inhibitory capacity of Donepezil anti-Alzheimer drug; density functional theory and molecular docking calculations

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• 作者：Azita Khosravan^a ; ^{a.khosravan@kgut.ac.ir} ; Safora Marani^b ; Mohammad Sadegh Sadeghi Googheri^b ; ^c ; ^{sadeghi.mohammadsadegh@gmail.com}
• 关键词：Alzheimer disease ; Donepezil ; Fluorination ; Molecular docking ; Density functional theory ; AIM ; NBO
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：71
• 期：Complete
• 页码：124-134
• 全文大小：3213 K
• 卷排序：71

文摘

Changes of chemical properties due to fluorination were determined theoretically. Changes of binding energies due to fluorination were determined theoretically. Fluorination changed both of chemical properties and binding energies. Non-bonded interactions were changed by fluorination.