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Understanding the Binding Modes and Affinities of Different Drug Molecules of Alzheimer’s Disease in Acetylcholinesterase Active Site Gorge: A Comparative Molecular Docking Study.
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UPLOADED BY-ADMIN, AZHAGESAN RENUGA PARAMESWARI, GNANASEKARAN RAJALAKSHMI, BALU DEVIPRIYA, THAYUMANAVAN PALVANNAN, POOMANI KUMARDHAS
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| Abstract:
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Molecular docking studies have been carried out on allopathic (donepezil and tacrine) and some plant derived (huperzineA,
kaempferol and galanthamine) drug molecules, which are important for the treatment of Alzheimer disease. Acetylcholinesterase
(AChE) from “Torpedo californica” complexed with the above different drug molecules (Drug- Acetylcholinesterase)
were prepared. The docking results of these complexes were compared to each other to obtain the insights of Drug-
Acetylcholinesterase binding mechanism through binding energy and intermolecular interactions. Among the drug molecules,
galanthamine showing large binding affinity towards Acetylcholinesterase. Its lowest docked energy is -11.17
kcal/mol. Galanthamine binds interactively with acyl-binding pocket Phe330 and the choline binding site of indole ring of
Trp84. N-methyl group of methyl azepane ring protonates, and it makes non-classical hydrogen bonding interaction with
Asp72, as the other molecules lack some of these type of interactions and has low binding affinity.
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| Keyword:
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Alzheimer disease; Acetylcholinesterase; Docking; ?-amyloid plaque; Binding affinity.
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| DOI:
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