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ISSN 2063-5346
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MOLECULAR DOCKING STUDY OF PHYTOCONSTITUENTS IDENTIFIED IN ZINGIBER OFFICINALE & OCIMUM BASILICUM ON BUTYRYLCHOLINESTERASE – AN ENZYME TARGET FOR ALZHEIMER’S DISEASE

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Angelin Preetha Sathiyananthan[a], Vishnu Ashokan[a], Santhru Sekar[a], Hariprasad Hareendran[b], Chetan Ashok[a], Vijayakumar AR[c] , Malarkodi Velraj[d] and Srikanth Jeyabalan
» doi: 10.48047/ecb/2023.12.si8.380

Abstract

Alzheimer’s disease is a neurological condition that gradually impairs thinking and memory abilities as well as the capacity to do even the most basic tasks. The purpose of this study is to conduct an in silico molecular docking analysis of the chosen essential Phytoconstituents from two medicinal plants, namely Ginger (Zingiber officinale) and Basil (Ocimum basilicum) on target protein, Butyrylcholinesterase (PDB ID: 3DJY). 3DJY is responsible for Alzheimer’s disease and is selected as the target protein for anti-Alzheimer activity. The essential phytoconstituents were obtained from PubChem chemical database. The Protein Data Bank was used to retrieve the protein structures in PDB format. In silico docking analysis was performed with Molegro Virtual Docker (MVD) software. Hydrogen bond interactions, Rerank score, and MolDock score are the parameters utilised in docking studies. Standard drug was utilised to compare against the docking scores of the phytoconstituents. Nerolidol, Rhamnetin showed the best MolDock scores. As possible binding to the enzyme is directly represented by the MolDock score, it was discovered that the examined phytoconstituents demonstrated potent inhibitory action when compared to that of the standard treatments. The investigated phytoconstituents support the anti-Alzheimer claims of their source plants and exhibit promise as antiAlzheimer leads.

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