IN SILICO AND MOLECULAR DOCKING STUDIES: AIMING AMYLOID PRECURSOR-LIKE PROTEIN 2 USING ACTIVE PHYTOCHEMICALS FROM WITHANIA SOMNIFERA

MIMANSA KULSHRESTHA; SHUBHAM WANARASE

doi:10.22159/ijms.2023.v11i6.49626

Authors

MIMANSA KULSHRESTHA Department of Bioinformatics, BioNome (For Genomics and Bioinformatics Solution), Bengaluru, Karnataka, India.
SHUBHAM WANARASE Department of Bioinformatics, BioNome (For Genomics and Bioinformatics Solution), Bengaluru, Karnataka, India.

DOI:

https://doi.org/10.22159/ijms.2023.v11i6.49626

Keywords:

Withania somnifera, amyloid precursor protein, Alzheimer’s disease, cholinesterase inhibitor, Docking, ADME analysis

Abstract

Objectives: Due to effective healing properties found in natural chemical compounds obtained from medicinal plants that are employed in curing several diseases, this study aims to exhibit the role of Indian ayurvedic plant Withania somnifera in the management of the Alzheimer’s disease (AD) utilizing the molecular docking, drug-likeness and absorption, distribution, metabolism, and excretion (ADME) analysis.

Methods: Alzheimer’s main protein was collected from the PDB database. Molecular docking is achieved using PyRx tool with the removal of the ligands possessing improper binding showing a significant effect on docking. Drug likeness and ADME analysis were evaluated using Swiss-ADME web server and ADMETlab 2.0 web tool. Ramachandran plot analysis for the target protein was achieved using SWISS-MODEL web server.

Results: In the protein structure, the distribution of torsion angles ϕ and ψ in a protein is visible. On the basis binding affinity ADME analysis, 27-Deoxywithaferin A is a safe medication and one of the most effective inhibitors of the amyloid precursor protein. It also has drug-like qualities.

Conclusion: According to the current research, 27-Deoxywithaferin A has a high affinity for binding, which makes it possible to suppress the major amyloid precursor protein while also managing therapeutic approaches for treating AD.

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