Molecular Docking Studies of Flavonoids from Andrographis paniculata as Potential Acetylcholinesterase, Butyrylcholinesterase and Monoamine Oxidase Inhibitors Towards the Treatment of Neurodegenerative Diseases | Zendy

Ahmed Adebayo Ishola | Zendy; Babatunji Emmanuel Oyinloye | Zendy; Basiru Olaitan Ajiboye | Zendy; Abidemi Paul Kappo | Zendy

Open Access

Molecular Docking Studies of Flavonoids from Andrographis paniculata as Potential Acetylcholinesterase, Butyrylcholinesterase and Monoamine Oxidase Inhibitors Towards the Treatment of Neurodegenerative Diseases

Author(s) -

Ahmed Adebayo Ishola,

Babatunji Emmanuel Oyinloye,

Basiru Olaitan Ajiboye,

Abidemi Paul Kappo

Publication year - 2020

Publication title -

biointerface research in applied chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.216

H-Index - 11

ISSN - 2069-5837

DOI - 10.33263/briac113.98719879

Subject(s) - andrographis paniculata , butyrylcholinesterase , monoamine oxidase , pharmacology , chemistry , rutin , docking (animal) , acetylcholinesterase , biochemistry , traditional medicine , enzyme , biology , medicine , aché , antioxidant , alternative medicine , nursing , pathology

Neurodegenerative diseases have been characterized by loss of neuron structures as well as their functions. This study was designed to assess molecular docking of flavonoids from Andrographis paniculata as potential acetylcholinesterase, butyrylcholinesterase, and monoamine oxidase inhibitors in the treatment of neurodegenerative diseases. Eight identified possible inhibitors of acetylcholinesterase, butyrylcholinesterase, and monoamine oxidase from Andrographis paniculata were retrieved from the PubChem database. The molecular docking, ADMET, and Lipinski’s rule of five were examined using different bioinformatic tools. It was shown that only rutin has the highest binding affinity (-12.6 kcal/mol) than the standard used. ADMET results demonstrated that all the eight compounds are druggable candidates except rutin. Also, only tangeritin has a blood-brain barrier (BBB) permeation potential. Hence, it can be deduced that all flavonoid compounds from Andrographis paniculata are orally druggable, which can make them useful in the treatment of neurodegenerative diseases better than donepezil.

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