Evaluation of Antibacterial Potential of Phytochemicals from Nerium oleander and Molecular Docking Analysis

Abstract

Plants possess a rich abundance of bioactive chemicals and nutrients. Plants include a wide array of phytochemicals that possess the capacity to alleviate many disorders. Nerium oleander, an underutilized herb, possesses substantial potential in the treatment of several human and animal illnesses. Different extracts were prepared and FTIR analysis of the extracts was done that exhibits distinct functional groups that will be observed by the application of FTIR analysis. GCMS analysis was performed for the identification of bioactive compounds. In Nerium oleander distinct bioactive compounds were determined by the utilization of gas. chromatography-mass spectrometry. (GC-MS) analysis. Antibacterial susceptibility testing (AST) was done to check the antibacterial activity of the extract. The distinct zones of inhibition were observed against Escherichia coli, Klebsiella pneumonia, Bacillus subtillis, Staphylococcus aureus, Enterobacter mori, and Acinetobacter baumannii. By measuring the inhibition zone of the different bacteria, the antibacterial activities of different extracts were estimated. AutoDock vina software was used for docking. The docking analysis of the compounds will be done to unveil the possible antibacterial properties of the main compounds. The target proteins 1xal, 7p2m, 8iwl, 6f86, and 3zgf with selected bioactive compounds, binding energies will be calculated. The lesser the binding energy, the greater will be the affinity b/w protein and inhibitor. ADMET analysis and Toxicity analysis was done using the Swiss. ADME. and PROTOX II server. Molecular docking simulation was performed by Desmond Schrodinger tool at 100 ns. MD simulation of the selected compounds shows stability of the protein with ligand. This study will represent a pioneering effort in documenting the interactions between bioactive components of Nerium oleander extract and bacterial proteins, as per the existing knowledge. By utilizing Nerium Oleander as a foundational resource, this research holds the potential to yield innovative pharmaceuticals for the treatment of diverse medical conditions.