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.
