In silico docking of anti-Alzheimer’s molecules from plant derivatives

Abstract

Alzheimer’s disease is a progressive neurodegenerative disease and most often associated with memory deficits and cognitive decline. This study pertains to the development of plant based molecules that can help treating the Alzheimer’s conditions. Plant based molecules usually render no side effects, compared to the Allopathic drugs. Also, this study is based on the novel approach of Computer aided drug design. The molecules selected for study are screened for drug likeness property using DruLiTo software. The molecules are also screened for presence of carcinogenicity and mutagenicity using T.E.S.T software. The molecule is then docked with the receptor using the Molegro software. The best pose is selected and results are tabulated and concluded. Any molecule can be considered as ‘well-bound’ or ‘well-docked’ if it expresses a fairly negative docking score. The H-bond energy is also a parameter to be considered. Negative H-bond energy is correlated with strong H-bond interaction between the amino acid residues and the molecule. Out of the 3 compounds, Compound 1 [Punicic acid] docked with Acetylcholine Esterase Receptor[1ACJ] displayed the highest negative moldock score [-156.709] and is very well bound to the receptor, followed by compound 2 [Ferrulic acid] and compound 3[Caeffic acd]. These plant based molecules can be further tested to evaluate the extent of their anti-Alzheimer’s activity through pre-clinical and clinical testing and may also be incorporated in Ayurvedic medicine for treating Alzheimer’s disease.