Title : A combined molecular docking and charge density analysis is a new approach for medicinal research to understand drug-receptor interaction: curcumin-AChE model.

Pub. Date : 2015 Jan 5

PMID : 25446495






6 Functional Relationships(s)
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1 A combined molecular docking and charge density analysis is a new approach for medicinal research to understand drug-receptor interaction: curcumin-AChE model. Curcumin acetylcholinesterase (Cartwright blood group) Homo sapiens
2 In the present study, a molecular docking analysis has been performed on diketone form of curcumin molecule with acetylcholinesterase (AChE). Curcumin acetylcholinesterase (Cartwright blood group) Homo sapiens
3 In the present study, a molecular docking analysis has been performed on diketone form of curcumin molecule with acetylcholinesterase (AChE). Curcumin acetylcholinesterase (Cartwright blood group) Homo sapiens
4 The calculated lowest docked energy of curcumin molecule in the active site of AChE is -11.21 kcal/mol; this high negative value indicates that the molecule exhibits large binding affinity towards AChE. Curcumin acetylcholinesterase (Cartwright blood group) Homo sapiens
5 The calculated lowest docked energy of curcumin molecule in the active site of AChE is -11.21 kcal/mol; this high negative value indicates that the molecule exhibits large binding affinity towards AChE. Curcumin acetylcholinesterase (Cartwright blood group) Homo sapiens
6 When the curcumin molecule present in the active site of AChE, subsequently, its conformation has altered significantly and the molecule adopts a U-shape geometry as it is linear in gas phase (before entering into the active site). Curcumin acetylcholinesterase (Cartwright blood group) Homo sapiens