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Current Research in Neuroscience

Year: 2014  |  Volume: 4  |  Issue: 1  |  Page No.: 18 - 24

In silico Docking of Mangrove Derived Ligands against Alzheimer’s Receptor Proteins

V. Manigandan and T. Ramanathan

Abstract

Docking is one of the important computational tools for identifying the structural modeling and predicting the activity of potential drug. The β-Amyloid (Aβ) and acetylcholine (AChE) are playing a role in the neurotoxicity associated with Alzheimer’s disease. In the present study, five mangroves derived compounds such as avicenol A, betulinic acid, lupeol, quercetin and triterpenoid were selected for docking with target Aβ and ACHE. Lamarckian genetic algorithm methodology was employed for docking. The important parameters like binding energy, length of a hydrogen bond, amino acid residues, cluster and reference RMSD were determined. Betulinic acid and triterpenoid showed higher binding energy (-5.54 and -46.79 kcal mol-1) on Aβ and AChE esterase receptor than compared to other derivatives.

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